From 03076075c4099234ae0abc22b375547181cd2cbe Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Tue, 19 May 2020 17:27:16 -0400 Subject: [PATCH 1/3] Update reference database using standardized levels of theory --- input/reference_sets/main/(E)-Diazene.yml | 8 ++++++-- input/reference_sets/main/(Methylamino)methyl.yml | 8 ++++++-- input/reference_sets/main/(Methylthio)cyclopentane.yml | 8 ++++++-- input/reference_sets/main/(Methylthio)ethane.yml | 8 ++++++-- input/reference_sets/main/(R)-(-)-2-Butanol.yml | 8 ++++++-- input/reference_sets/main/(Z)-2-Pentene.yml | 8 ++++++-- input/reference_sets/main/1-(Methylthio)butane.yml | 8 ++++++-- input/reference_sets/main/1-Butanethiol.yml | 8 ++++++-- input/reference_sets/main/1-Butene.yml | 8 ++++++-- input/reference_sets/main/1-Butyne.yml | 8 ++++++-- input/reference_sets/main/1-Hydroxyethyl.yml | 8 ++++++-- input/reference_sets/main/1-Methyl-1H-Pyrrole.yml | 8 ++++++-- input/reference_sets/main/1-Methylcyclopentene.yml | 8 ++++++-- input/reference_sets/main/1-Methylethenyl.yml | 8 ++++++-- input/reference_sets/main/1-Pentanethiol.yml | 8 ++++++-- input/reference_sets/main/1-Pentanol.yml | 8 ++++++-- input/reference_sets/main/1-Propanethiol.yml | 8 ++++++-- input/reference_sets/main/1-Propanol.yml | 8 ++++++-- input/reference_sets/main/1-Propenyl.yml | 8 ++++++-- input/reference_sets/main/1-Propynyl anion.yml | 8 ++++++-- input/reference_sets/main/1-Propynyl.yml | 8 ++++++-- input/reference_sets/main/11-Dichloroethane.yml | 8 ++++++-- input/reference_sets/main/11-Dichloroethene.yml | 8 ++++++-- input/reference_sets/main/11-Difluoroethane.yml | 8 ++++++-- input/reference_sets/main/11-Difluoroethene.yml | 8 ++++++-- input/reference_sets/main/11-Dimethoxyethane.yml | 8 ++++++-- input/reference_sets/main/111-Trichloroethane.yml | 8 ++++++-- input/reference_sets/main/12-Butadiene.yml | 8 ++++++-- input/reference_sets/main/12-Butanediamine.yml | 8 ++++++-- input/reference_sets/main/12-Diaminopropane.yml | 8 ++++++-- input/reference_sets/main/12-Dichloroethane.yml | 8 ++++++-- input/reference_sets/main/12-Difluoroacetylene.yml | 8 ++++++-- input/reference_sets/main/12-Difluoroethane.yml | 8 ++++++-- input/reference_sets/main/12-Dimethoxyethane.yml | 8 ++++++-- input/reference_sets/main/12-Ethanedithiol.yml | 8 ++++++-- input/reference_sets/main/12-Propadienyl anion.yml | 8 ++++++-- .../reference_sets/main/13-Benzodithiole-2-thione.yml | 8 ++++++-- input/reference_sets/main/13-Butadiene.yml | 8 ++++++-- input/reference_sets/main/13-Butadiyne.yml | 8 ++++++-- input/reference_sets/main/13-Dithiane-2-thione.yml | 8 ++++++-- input/reference_sets/main/13-Propanedithiol.yml | 8 ++++++-- input/reference_sets/main/135-Triazine.yml | 8 ++++++-- input/reference_sets/main/135-Trioxane.yml | 8 ++++++-- input/reference_sets/main/14-Butanedithiol.yml | 8 ++++++-- input/reference_sets/main/14-Difluorobenzene.yml | 8 ++++++-- input/reference_sets/main/14-Dioxane.yml | 8 ++++++-- input/reference_sets/main/15-Hexadiene.yml | 8 ++++++-- input/reference_sets/main/1H-124-Triazole.yml | 8 ++++++-- input/reference_sets/main/1H-Imidazole.yml | 8 ++++++-- input/reference_sets/main/1H-Pyrazole.yml | 8 ++++++-- input/reference_sets/main/2-(Methylthio)propane.yml | 8 ++++++-- input/reference_sets/main/2-Bromoethanol.yml | 8 ++++++-- input/reference_sets/main/2-Butanethiol.yml | 8 ++++++-- input/reference_sets/main/2-Butyne.yml | 8 ++++++-- input/reference_sets/main/2-Butynedinitrile.yml | 8 ++++++-- input/reference_sets/main/2-Chlorobutane.yml | 8 ++++++-- input/reference_sets/main/2-Chloroethanol.yml | 8 ++++++-- input/reference_sets/main/2-Hydroxyethyl.yml | 8 ++++++-- input/reference_sets/main/2-Methoxypropane.yml | 8 ++++++-- input/reference_sets/main/2-Methyl-1-butanethiol.yml | 8 ++++++-- input/reference_sets/main/2-Methyl-1-propanamine.yml | 8 ++++++-- input/reference_sets/main/2-Methyl-1-propanethiol.yml | 8 ++++++-- input/reference_sets/main/2-Methyl-1-propanol.yml | 8 ++++++-- .../reference_sets/main/2-Methyl-12-propanediamine.yml | 8 ++++++-- .../main/2-Methyl-2-(methylthio)propane.yml | 8 ++++++-- input/reference_sets/main/2-Methyl-2-butanethiol.yml | 8 ++++++-- input/reference_sets/main/2-Methyl-2-propanamine.yml | 8 ++++++-- input/reference_sets/main/2-Methyl-2-propanethiol.yml | 8 ++++++-- input/reference_sets/main/2-Methyl-2H-tetrazole.yml | 8 ++++++-- input/reference_sets/main/2-Methylpropanamide.yml | 8 ++++++-- input/reference_sets/main/2-Methylthiophene.yml | 8 ++++++-- input/reference_sets/main/2-Propanethiol.yml | 8 ++++++-- input/reference_sets/main/2-Propanol.yml | 8 ++++++-- input/reference_sets/main/2-Propynyl.yml | 8 ++++++-- input/reference_sets/main/2-Propynylidyne.yml | 8 ++++++-- .../reference_sets/main/22-Dimethyl-1-propanethiol.yml | 8 ++++++-- input/reference_sets/main/23-Butanedione.yml | 8 ++++++-- input/reference_sets/main/23-Dihydrothiophene.yml | 8 ++++++-- input/reference_sets/main/23-Dimethylbutane.yml | 8 ++++++-- input/reference_sets/main/25-Dihydrothiophene.yml | 8 ++++++-- .../reference_sets/main/3-Ethylsulphinyl-1-propene.yml | 8 ++++++-- input/reference_sets/main/3-Methyl-1-butanethiol.yml | 8 ++++++-- input/reference_sets/main/3-Methyl-2-butanethiol.yml | 8 ++++++-- input/reference_sets/main/3-Methyl-2-butanone.yml | 8 ++++++-- input/reference_sets/main/3-Methylenepentane.yml | 8 ++++++-- input/reference_sets/main/3-Methylisoxazole.yml | 8 ++++++-- input/reference_sets/main/3-Methylthiophene.yml | 8 ++++++-- input/reference_sets/main/34-Dihydro-2H-pyran.yml | 10 +++++++--- input/reference_sets/main/4-Methylene-2-oxetanone.yml | 8 ++++++-- input/reference_sets/main/4-Methylthiazole.yml | 8 ++++++-- input/reference_sets/main/4-Thiazolecarbonitrile.yml | 8 ++++++-- .../main/45-Dihydro-2-methyl-oxazole.yml | 8 ++++++-- input/reference_sets/main/5-Methylisoxazole.yml | 8 ++++++-- input/reference_sets/main/Acetaldehyde.yml | 8 ++++++-- input/reference_sets/main/Acetaldoxime.yml | 8 ++++++-- input/reference_sets/main/Acetic acid.yml | 8 ++++++-- input/reference_sets/main/Acetone.yml | 8 ++++++-- input/reference_sets/main/Acetonyl.yml | 8 ++++++-- input/reference_sets/main/Acetyl chloride.yml | 8 ++++++-- input/reference_sets/main/Acetyl.yml | 10 +++++++--- input/reference_sets/main/Acetylene.yml | 8 ++++++-- input/reference_sets/main/Adamantane.yml | 8 ++++++-- input/reference_sets/main/Allene.yml | 8 ++++++-- input/reference_sets/main/Allyl.yml | 8 ++++++-- input/reference_sets/main/Amidogen.yml | 8 ++++++-- input/reference_sets/main/Aminomethyl.yml | 8 ++++++-- input/reference_sets/main/Aminomethylium.yml | 8 ++++++-- input/reference_sets/main/Ammonia.yml | 8 ++++++-- input/reference_sets/main/Ammonium.yml | 8 ++++++-- input/reference_sets/main/Aniline.yml | 8 ++++++-- input/reference_sets/main/Anisole.yml | 8 ++++++-- input/reference_sets/main/Azanide.yml | 8 ++++++-- input/reference_sets/main/Benzaldehyde.yml | 8 ++++++-- input/reference_sets/main/Benzene.yml | 8 ++++++-- input/reference_sets/main/Benzenethiol.yml | 8 ++++++-- input/reference_sets/main/Benzyl.yml | 8 ++++++-- input/reference_sets/main/Benzylide.yml | 8 ++++++-- input/reference_sets/main/Bicyclo1.1.0butane.yml | 8 ++++++-- input/reference_sets/main/Bromine monochloride.yml | 8 ++++++-- input/reference_sets/main/Bromine monofluoride.yml | 8 ++++++-- input/reference_sets/main/Bromine monoxide.yml | 8 ++++++-- input/reference_sets/main/Bromodifluoromethane.yml | 8 ++++++-- input/reference_sets/main/Bromotrichloromethane.yml | 8 ++++++-- input/reference_sets/main/Bromotrifluoromethane.yml | 8 ++++++-- input/reference_sets/main/Butanamide.yml | 8 ++++++-- input/reference_sets/main/Carbon dioxide.yml | 8 ++++++-- input/reference_sets/main/Carbon disulfide.yml | 8 ++++++-- input/reference_sets/main/Carbon monoxide.yml | 8 ++++++-- input/reference_sets/main/Carbonic acid.yml | 8 ++++++-- input/reference_sets/main/Carbonoxidesulfide.yml | 8 ++++++-- input/reference_sets/main/Chlorine fluoride.yml | 8 ++++++-- input/reference_sets/main/Chlorine monoxide.yml | 8 ++++++-- input/reference_sets/main/Chloro hypochlorite.yml | 8 ++++++-- input/reference_sets/main/Chloroacetylene.yml | 8 ++++++-- input/reference_sets/main/Chlorobenzene.yml | 8 ++++++-- input/reference_sets/main/Chlorodioxidanyl.yml | 8 ++++++-- input/reference_sets/main/Chloroethane.yml | 8 ++++++-- input/reference_sets/main/Chloroform.yml | 8 ++++++-- input/reference_sets/main/Chloroformyl.yml | 8 ++++++-- input/reference_sets/main/Chloromethane.yml | 8 ++++++-- input/reference_sets/main/Chloromethyl.yml | 8 ++++++-- input/reference_sets/main/Chloromethylene.yml | 8 ++++++-- input/reference_sets/main/Chlorooxy hypochlorite.yml | 8 ++++++-- input/reference_sets/main/Chlorotrifluoromethane.yml | 8 ++++++-- input/reference_sets/main/Cyanato.yml | 8 ++++++-- input/reference_sets/main/Cyanic acid.yml | 8 ++++++-- input/reference_sets/main/Cyanic fluoride.yml | 8 ++++++-- input/reference_sets/main/Cyanide.yml | 8 ++++++-- input/reference_sets/main/Cyanogen chloride.yml | 8 ++++++-- input/reference_sets/main/Cyanogen.yml | 8 ++++++-- input/reference_sets/main/Cyclobutane.yml | 8 ++++++-- input/reference_sets/main/Cyclobutene.yml | 8 ++++++-- input/reference_sets/main/Cyclobutylamine.yml | 8 ++++++-- input/reference_sets/main/Cyclohexane.yml | 8 ++++++-- input/reference_sets/main/Cyclohexanone.yml | 8 ++++++-- input/reference_sets/main/Cyclopentadiene.yml | 8 ++++++-- input/reference_sets/main/Cyclopentanamine.yml | 8 ++++++-- input/reference_sets/main/Cyclopentane.yml | 8 ++++++-- input/reference_sets/main/Cyclopentanethiol.yml | 8 ++++++-- input/reference_sets/main/Cyclopentene.yml | 8 ++++++-- input/reference_sets/main/Cycloprop-1-enyl.yml | 8 ++++++-- input/reference_sets/main/Cycloprop-2-enyl.yml | 8 ++++++-- input/reference_sets/main/Cyclopropane.yml | 8 ++++++-- input/reference_sets/main/Cyclopropanecarbonitrile.yml | 8 ++++++-- input/reference_sets/main/Cyclopropene.yml | 8 ++++++-- input/reference_sets/main/Cyclopropenylidene.yml | 8 ++++++-- input/reference_sets/main/Diazenyl.yml | 8 ++++++-- input/reference_sets/main/Diazynium.yml | 8 ++++++-- input/reference_sets/main/Dibromine.yml | 8 ++++++-- input/reference_sets/main/Dibromophosgene.yml | 8 ++++++-- input/reference_sets/main/Dichlorine.yml | 8 ++++++-- input/reference_sets/main/Dichloroacetylene.yml | 8 ++++++-- input/reference_sets/main/Dichloromethane.yml | 8 ++++++-- input/reference_sets/main/Dichloromethyl.yml | 8 ++++++-- input/reference_sets/main/Dichloromethylene.yml | 8 ++++++-- input/reference_sets/main/Diethyl sulfoxide.yml | 8 ++++++-- input/reference_sets/main/Diethylhydroxylamine.yml | 8 ++++++-- input/reference_sets/main/Difluorine.yml | 8 ++++++-- input/reference_sets/main/Difluorodichloromethane.yml | 8 ++++++-- input/reference_sets/main/Difluorodioxidane.yml | 8 ++++++-- input/reference_sets/main/Difluoromethylene.yml | 8 ++++++-- input/reference_sets/main/Difluorophosgene.yml | 8 ++++++-- .../reference_sets/main/Dihydro-2-(3H)-thiophenone.yml | 8 ++++++-- .../reference_sets/main/Dihydro-3-(2H)-thiophenone.yml | 8 ++++++-- input/reference_sets/main/Dihydrogen.yml | 8 ++++++-- input/reference_sets/main/Dimethoxymethane.yml | 8 ++++++-- input/reference_sets/main/Dimethyl disulfide.yml | 8 ++++++-- .../main/Dimethyl ester sulfurous acid.yml | 8 ++++++-- input/reference_sets/main/Dimethyl ether.yml | 8 ++++++-- input/reference_sets/main/Dimethyl sulfate.yml | 8 ++++++-- input/reference_sets/main/Dimethyl sulfide.yml | 8 ++++++-- input/reference_sets/main/Dimethyl sulfoxide.yml | 8 ++++++-- input/reference_sets/main/Dimethylamine.yml | 8 ++++++-- input/reference_sets/main/Dinitrogen dioxide.yml | 8 ++++++-- input/reference_sets/main/Dinitrogen pentoxide.yml | 8 ++++++-- input/reference_sets/main/Dinitrogen tetraoxide.yml | 8 ++++++-- input/reference_sets/main/Dinitrogen trioxide.yml | 8 ++++++-- input/reference_sets/main/Dinitrogen.yml | 8 ++++++-- input/reference_sets/main/Dioxidanide.yml | 8 ++++++-- input/reference_sets/main/Dioxidanyl.yml | 8 ++++++-- input/reference_sets/main/Dioxirane.yml | 8 ++++++-- input/reference_sets/main/Dioxygen.yml | 8 ++++++-- input/reference_sets/main/Dioxymethyl.yml | 8 ++++++-- input/reference_sets/main/Disulfur monoxide.yml | 8 ++++++-- input/reference_sets/main/Disulfur.yml | 8 ++++++-- input/reference_sets/main/Ethane.yml | 8 ++++++-- input/reference_sets/main/Ethanedithioamide.yml | 8 ++++++-- input/reference_sets/main/Ethanethiol.yml | 8 ++++++-- input/reference_sets/main/Ethanol.yml | 8 ++++++-- input/reference_sets/main/Ethenol.yml | 8 ++++++-- input/reference_sets/main/Ethoxide.yml | 8 ++++++-- input/reference_sets/main/Ethoxy.yml | 8 ++++++-- input/reference_sets/main/Ethoxyacetonitrile.yml | 8 ++++++-- input/reference_sets/main/Ethoxyethene.yml | 8 ++++++-- input/reference_sets/main/Ethyl acetate.yml | 8 ++++++-- input/reference_sets/main/Ethyl bromide.yml | 10 +++++++--- input/reference_sets/main/Ethyl methyl sulfite.yml | 8 ++++++-- input/reference_sets/main/Ethyl propyl sulfide.yml | 8 ++++++-- input/reference_sets/main/Ethyl.yml | 8 ++++++-- input/reference_sets/main/Ethylbenzene.yml | 8 ++++++-- input/reference_sets/main/Ethylcyclobutane.yml | 8 ++++++-- input/reference_sets/main/Ethylene glycol.yml | 8 ++++++-- input/reference_sets/main/Ethylene.yml | 8 ++++++-- input/reference_sets/main/Ethylenediamine.yml | 8 ++++++-- input/reference_sets/main/Ethylidene.yml | 8 ++++++-- input/reference_sets/main/Ethylidyne.yml | 8 ++++++-- input/reference_sets/main/Ethynol anion.yml | 8 ++++++-- input/reference_sets/main/Fluoroacetylene.yml | 8 ++++++-- input/reference_sets/main/Fluorobenzene.yml | 8 ++++++-- input/reference_sets/main/Fluorodioxidanyl.yml | 8 ++++++-- input/reference_sets/main/Fluoroethane.yml | 8 ++++++-- input/reference_sets/main/Fluoroform.yml | 8 ++++++-- input/reference_sets/main/Fluoroformyl.yml | 8 ++++++-- input/reference_sets/main/Fluoromethylene.yml | 8 ++++++-- input/reference_sets/main/Fluoromethylidyne.yml | 8 ++++++-- input/reference_sets/main/Fluorooxidanyl.yml | 8 ++++++-- input/reference_sets/main/Formaldehyde cation.yml | 8 ++++++-- input/reference_sets/main/Formaldehyde.yml | 8 ++++++-- input/reference_sets/main/Formate.yml | 8 ++++++-- input/reference_sets/main/Formic acid.yml | 8 ++++++-- input/reference_sets/main/Formyl anion.yml | 8 ++++++-- input/reference_sets/main/Formyl chloride.yml | 8 ++++++-- input/reference_sets/main/Formyl fluoride.yml | 8 ++++++-- input/reference_sets/main/Formyl.yml | 8 ++++++-- input/reference_sets/main/Formyloxidanyl.yml | 8 ++++++-- input/reference_sets/main/Fulminic acid.yml | 8 ++++++-- input/reference_sets/main/Fulvene.yml | 8 ++++++-- input/reference_sets/main/Furan.yml | 8 ++++++-- input/reference_sets/main/Glyoxal.yml | 8 ++++++-- input/reference_sets/main/Hydrazine.yml | 8 ++++++-- input/reference_sets/main/Hydrazinecarbothioamide.yml | 8 ++++++-- input/reference_sets/main/Hydrazino.yml | 8 ++++++-- input/reference_sets/main/Hydrazoic acid.yml | 8 ++++++-- input/reference_sets/main/Hydrogen bromide.yml | 8 ++++++-- input/reference_sets/main/Hydrogen chloride.yml | 8 ++++++-- input/reference_sets/main/Hydrogen cyanide.yml | 10 +++++++--- input/reference_sets/main/Hydrogen fluoride.yml | 8 ++++++-- input/reference_sets/main/Hydrogen isocyanide.yml | 8 ++++++-- input/reference_sets/main/Hydrogen peroxide.yml | 8 ++++++-- input/reference_sets/main/Hydrogen sulfide.yml | 8 ++++++-- input/reference_sets/main/Hydroxide.yml | 8 ++++++-- input/reference_sets/main/Hydroxyformyl.yml | 8 ++++++-- input/reference_sets/main/Hydroxyl.yml | 8 ++++++-- input/reference_sets/main/Hydroxylamine.yml | 8 ++++++-- input/reference_sets/main/Hydroxymethyl.yml | 8 ++++++-- input/reference_sets/main/Hydroxymethylene.yml | 8 ++++++-- input/reference_sets/main/Hydroxymethylium.yml | 8 ++++++-- input/reference_sets/main/Hydroxyoxomethylium.yml | 8 ++++++-- input/reference_sets/main/Hypobromite.yml | 8 ++++++-- input/reference_sets/main/Hypobromous acid.yml | 8 ++++++-- input/reference_sets/main/Hypochlorous acid.yml | 8 ++++++-- input/reference_sets/main/Hypoflorous acid.yml | 8 ++++++-- input/reference_sets/main/Hypofluorite.yml | 8 ++++++-- input/reference_sets/main/Imidogen.yml | 8 ++++++-- input/reference_sets/main/Iminomethyl.yml | 8 ++++++-- input/reference_sets/main/Isobutene.yml | 8 ++++++-- input/reference_sets/main/Isocyanic acid.yml | 8 ++++++-- input/reference_sets/main/Isofulminic acid.yml | 8 ++++++-- input/reference_sets/main/Isoprene.yml | 8 ++++++-- input/reference_sets/main/Ketene.yml | 8 ++++++-- input/reference_sets/main/Malononitrile.yml | 8 ++++++-- input/reference_sets/main/Metadifluorobenzene.yml | 8 ++++++-- input/reference_sets/main/Methane.yml | 8 ++++++-- input/reference_sets/main/Methanethiol.yml | 10 +++++++--- input/reference_sets/main/Methanide.yml | 8 ++++++-- input/reference_sets/main/Methanimine.yml | 8 ++++++-- input/reference_sets/main/Methanol.yml | 8 ++++++-- input/reference_sets/main/Methoxide.yml | 10 +++++++--- input/reference_sets/main/Methoxy.yml | 8 ++++++-- input/reference_sets/main/Methoxyacetonitrile.yml | 8 ++++++-- input/reference_sets/main/Methyl bromide.yml | 8 ++++++-- input/reference_sets/main/Methyl fluoride.yml | 8 ++++++-- input/reference_sets/main/Methyl formate.yml | 8 ++++++-- input/reference_sets/main/Methyl hydroperoxide.yml | 8 ++++++-- input/reference_sets/main/Methyl nitrate.yml | 8 ++++++-- input/reference_sets/main/Methyl nitrite.yml | 8 ++++++-- input/reference_sets/main/Methyl propyl ether.yml | 8 ++++++-- input/reference_sets/main/Methyl.yml | 8 ++++++-- input/reference_sets/main/Methylamidogen anion.yml | 8 ++++++-- input/reference_sets/main/Methylamidogen.yml | 8 ++++++-- input/reference_sets/main/Methylamine.yml | 8 ++++++-- input/reference_sets/main/Methylcyclopentane.yml | 8 ++++++-- input/reference_sets/main/Methylene fluoride.yml | 8 ++++++-- input/reference_sets/main/Methylene.yml | 8 ++++++-- input/reference_sets/main/Methyleneamidogen anion.yml | 8 ++++++-- input/reference_sets/main/Methyleneamidogen.yml | 8 ++++++-- input/reference_sets/main/Methylidyne.yml | 8 ++++++-- input/reference_sets/main/Methylium.yml | 8 ++++++-- input/reference_sets/main/Methylperoxy anion.yml | 8 ++++++-- input/reference_sets/main/Methylperoxy.yml | 8 ++++++-- input/reference_sets/main/Methylthiirane.yml | 8 ++++++-- input/reference_sets/main/Nitrate.yml | 8 ++++++-- input/reference_sets/main/Nitric acid.yml | 8 ++++++-- input/reference_sets/main/Nitric oxide.yml | 8 ++++++-- input/reference_sets/main/Nitrilomethyl.yml | 8 ++++++-- input/reference_sets/main/Nitrite.yml | 8 ++++++-- input/reference_sets/main/Nitrobenzene.yml | 8 ++++++-- input/reference_sets/main/Nitrogen dioxide.yml | 8 ++++++-- input/reference_sets/main/Nitromethane.yml | 8 ++++++-- input/reference_sets/main/Nitronium.yml | 8 ++++++-- input/reference_sets/main/Nitrooxidanyl.yml | 8 ++++++-- input/reference_sets/main/Nitrosyl chloride.yml | 8 ++++++-- input/reference_sets/main/Nitrosyl hydride.yml | 8 ++++++-- input/reference_sets/main/Nitrous acid.yml | 8 ++++++-- input/reference_sets/main/Nitrous oxide.yml | 8 ++++++-- input/reference_sets/main/Nitroxyl.yml | 8 ++++++-- input/reference_sets/main/Nitryl chloride.yml | 8 ++++++-- input/reference_sets/main/Octasulfur.yml | 8 ++++++-- input/reference_sets/main/Orthodifluorobenzene.yml | 8 ++++++-- input/reference_sets/main/Oxetane.yml | 8 ++++++-- input/reference_sets/main/Oxirane.yml | 8 ++++++-- input/reference_sets/main/Oxoethenyl.yml | 8 ++++++-- input/reference_sets/main/Oxomethylium.yml | 8 ++++++-- input/reference_sets/main/Oxonium.yml | 8 ++++++-- input/reference_sets/main/Oxygen difluoride.yml | 8 ++++++-- input/reference_sets/main/Ozone.yml | 8 ++++++-- input/reference_sets/main/Peroxyhypochlorous acid.yml | 8 ++++++-- input/reference_sets/main/Peroxynitrous acid.yml | 8 ++++++-- input/reference_sets/main/Phenide.yml | 8 ++++++-- input/reference_sets/main/Phenol.yml | 8 ++++++-- input/reference_sets/main/Phenolate.yml | 8 ++++++-- input/reference_sets/main/Phenoxy.yml | 8 ++++++-- input/reference_sets/main/Phenyl.yml | 8 ++++++-- input/reference_sets/main/Phenylethene.yml | 8 ++++++-- input/reference_sets/main/Phenylium.yml | 8 ++++++-- input/reference_sets/main/Phosgene.yml | 8 ++++++-- input/reference_sets/main/Piperidine.yml | 8 ++++++-- input/reference_sets/main/Propadienylidene.yml | 8 ++++++-- input/reference_sets/main/Propanamide.yml | 8 ++++++-- input/reference_sets/main/Propane.yml | 8 ++++++-- input/reference_sets/main/Propene.yml | 8 ++++++-- input/reference_sets/main/Propionaldehyde.yml | 8 ++++++-- input/reference_sets/main/Propyl.yml | 8 ++++++-- input/reference_sets/main/Propylene oxide.yml | 8 ++++++-- input/reference_sets/main/Propyne.yml | 8 ++++++-- input/reference_sets/main/Propynylidene.yml | 8 ++++++-- input/reference_sets/main/Pyridine.yml | 8 ++++++-- input/reference_sets/main/Pyrrolidine.yml | 8 ++++++-- input/reference_sets/main/S-Ethyl thioacetate.yml | 8 ++++++-- input/reference_sets/main/S-Isopropyl thioacetate.yml | 8 ++++++-- input/reference_sets/main/Succinic acid.yml | 8 ++++++-- input/reference_sets/main/Succinonitrile.yml | 8 ++++++-- input/reference_sets/main/Sulfanyl.yml | 8 ++++++-- input/reference_sets/main/Sulfur Hexafluoride.yml | 8 ++++++-- input/reference_sets/main/Sulfur dioxide.yml | 8 ++++++-- input/reference_sets/main/Sulfur monoxide.yml | 8 ++++++-- input/reference_sets/main/Sulfur trioxide.yml | 8 ++++++-- input/reference_sets/main/Sulfuric acid.yml | 8 ++++++-- input/reference_sets/main/Sulfuryl chloride.yml | 8 ++++++-- input/reference_sets/main/Tetrachloromethane.yml | 8 ++++++-- input/reference_sets/main/Tetrafluoroethylene.yml | 8 ++++++-- input/reference_sets/main/Tetrafluoromethane.yml | 8 ++++++-- .../main/Tetrahydro-2-methylthiophene.yml | 8 ++++++-- input/reference_sets/main/Tetrahydro-2H-pyran.yml | 8 ++++++-- input/reference_sets/main/Tetrahydro-2H-thiopyran.yml | 8 ++++++-- .../main/Tetrahydro-3-methylthiophene.yml | 8 ++++++-- input/reference_sets/main/Tetrahydrofuran.yml | 8 ++++++-- input/reference_sets/main/Tetrahydrothiophene.yml | 8 ++++++-- input/reference_sets/main/Tetramethylthiourea.yml | 8 ++++++-- input/reference_sets/main/Thietane.yml | 8 ++++++-- input/reference_sets/main/Thiirane.yml | 8 ++++++-- input/reference_sets/main/Thioacetamide.yml | 8 ++++++-- input/reference_sets/main/Thiophene.yml | 8 ++++++-- input/reference_sets/main/Thiourea.yml | 8 ++++++-- input/reference_sets/main/Toluene.yml | 8 ++++++-- input/reference_sets/main/Trichloromethyl.yml | 8 ++++++-- input/reference_sets/main/Trifluoromethyl.yml | 8 ++++++-- input/reference_sets/main/Trimethylamine.yml | 8 ++++++-- input/reference_sets/main/Trimethylthiirane.yml | 8 ++++++-- input/reference_sets/main/Trioxidane.yml | 8 ++++++-- input/reference_sets/main/Trioxidanyl.yml | 8 ++++++-- input/reference_sets/main/Vinoxide.yml | 8 ++++++-- input/reference_sets/main/Vinoxy.yml | 8 ++++++-- input/reference_sets/main/Vinyl anion.yml | 8 ++++++-- input/reference_sets/main/Vinyl bromide.yml | 8 ++++++-- input/reference_sets/main/Vinyl chloride.yml | 8 ++++++-- input/reference_sets/main/Vinyl ether.yml | 8 ++++++-- input/reference_sets/main/Vinyl fluoride.yml | 8 ++++++-- input/reference_sets/main/Vinyl.yml | 8 ++++++-- input/reference_sets/main/Vinylidene.yml | 8 ++++++-- input/reference_sets/main/Water.yml | 8 ++++++-- input/reference_sets/main/cis-12-Dichloroethene.yml | 8 ++++++-- input/reference_sets/main/cyclohexene.yml | 10 +++++++--- input/reference_sets/main/gammaButyrolactone.yml | 8 ++++++-- input/reference_sets/main/iso-Butane.yml | 8 ++++++-- input/reference_sets/main/iso-Butyl.yml | 8 ++++++-- input/reference_sets/main/iso-Pentane.yml | 8 ++++++-- input/reference_sets/main/iso-Propyl.yml | 8 ++++++-- input/reference_sets/main/meta-Xylene.yml | 8 ++++++-- input/reference_sets/main/n-Butane.yml | 10 +++++++--- input/reference_sets/main/n-Butyl.yml | 8 ++++++-- input/reference_sets/main/n-Heptane.yml | 8 ++++++-- input/reference_sets/main/n-Hexane.yml | 8 ++++++-- input/reference_sets/main/n-Octane.yml | 8 ++++++-- input/reference_sets/main/n-Pentane.yml | 8 ++++++-- input/reference_sets/main/n-Propyl benzene.yml | 8 ++++++-- input/reference_sets/main/neo-Pentane.yml | 8 ++++++-- input/reference_sets/main/o-Benzyne.yml | 8 ++++++-- input/reference_sets/main/sec-Butyl.yml | 8 ++++++-- input/reference_sets/main/t-Butyl.yml | 8 ++++++-- input/reference_sets/main/trans-2-Butene.yml | 8 ++++++-- 421 files changed, 2534 insertions(+), 850 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 6172e3c8c0..49f725b38c 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: H2N2 inchi: InChI=1S/H2N2/c1-2/h1-2H inchi_key: RAABOESOVLLHRU-UHFFFAOYSA-N diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index f0b90f4e71..2b8902d62f 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -11,7 +11,7 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -73,7 +73,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H6N inchi: InChI=1S/C2H6N/c1-3-2/h3H,1H2,2H3 inchi_key: AQIAIZBHFAKICS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 6f36dfae5a..caba7f147c 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -20,7 +20,7 @@ adjacency_list: | 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -132,7 +132,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H12S inchi: InChI=1S/C6H12S/c1-7-6-4-2-3-5-6/h6H,2-5H2,1H3 inchi_key: OTQVGYMGQKHLMY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index e735335be2..c22537aa78 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H8S inchi: InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3 inchi_key: WXEHBUMAEPOYKP-UHFFFAOYSA-N diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index b36a7949a8..dd92b5bace 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -16,7 +16,7 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -108,7 +108,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H10O inchi: InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3 inchi_key: BTANRVKWQNVYAZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 0b69f713f6..557bb3d06c 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -16,7 +16,7 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -108,7 +108,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H10 inchi: InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3 inchi_key: QMMOXUPEWRXHJS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 6ebb2ed84a..a082ad0777 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H12S inchi: InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3 inchi_key: WCXXISMIJBRDQK-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 1c7bd0a1e6..1fe71917e7 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -16,7 +16,7 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -108,7 +108,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H10S inchi: InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 inchi_key: WQAQPCDUOCURKW-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 4e7f54ea60..976726d8ca 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H8 inchi: InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 inchi_key: VXNZUUAINFGPBY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index e18aee1ad7..a7623f4802 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H6 inchi: InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3 inchi_key: KDKYADYSIPSCCQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 8e48ffbb89..f6724cb370 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -10,7 +10,7 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -67,7 +67,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H5O inchi: InChI=1S/C2H5O/c1-2-3/h2-3H,1H3 inchi_key: GAWIXWVDTYZWAW-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index ecd16c8089..2b5531d2a6 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -14,7 +14,7 @@ adjacency_list: | 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -96,7 +96,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H7N inchi: InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 inchi_key: OXHNLMTVIGZXSG-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 98e14e600e..e70676da97 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H10 inchi: InChI=1S/C6H10/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3 inchi_key: ATQUFXWBVZUTKO-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1-Methylethenyl.yml b/input/reference_sets/main/1-Methylethenyl.yml index 8252d1a822..4692c9ee22 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -10,7 +10,7 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -67,7 +67,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H5 inchi: InChI=1S/C3H5/c1-3-2/h1H2,2H3 inchi_key: NMTZQIYQFZGXQT-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index e14b546273..caada95ddd 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H12S inchi: InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3 inchi_key: ZRKMQKLGEQPLNS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 7250b94589..7bf44b4373 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H12O inchi: InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 inchi_key: AMQJEAYHLZJPGS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index f857c4a8d4..e092efe7a7 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H8S inchi: InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3 inchi_key: SUVIGLJNEAMWEG-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index f13392ee00..a57164be3b 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H8O inchi: InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 inchi_key: BDERNNFJNOPAEC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index e1b2d2fa0a..87fe485afd 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -10,7 +10,7 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -67,7 +67,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H5 inchi: InChI=1S/C3H5/c1-3-2/h1,3H,2H3 inchi_key: ZLRGTQBGRLOXCT-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 75b8a93159..25021bf891 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H3 inchi: InChI=1S/C3H3/c1-3-2/h1H3/q-1 inchi_key: GFCLUZSGMYOHRM-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index c9aaa699f5..f647bd0562 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -8,7 +8,7 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -55,7 +55,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H3 inchi: InChI=1S/C3H3/c1-3-2/h1H3 inchi_key: ZMQKJSOLVPOQHR-UHFFFAOYSA-N diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 1777c262b3..e3d994977e 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -9,7 +9,7 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -66,7 +66,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H4Cl2 inchi: InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3 inchi_key: SCYULBFZEHDVBN-UHFFFAOYSA-N diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 0f0ce0a469..91b1ecf8f4 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H2Cl2 inchi: InChI=1S/C2H2Cl2/c1-2(3)4/h1H2 inchi_key: LGXVIGDEPROXKC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 4be36ef92b..5f3dd43613 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -9,7 +9,7 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -66,7 +66,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H4F2 inchi: InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3 inchi_key: NPNPZTNLOVBDOC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index b9ea0bc488..e02f8b8fb6 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H2F2 inchi: InChI=1S/C2H2F2/c1-2(3)4/h1H2 inchi_key: BQCIDUSAKPWEOX-UHFFFAOYSA-N diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index 5feeeb2d79..d7fc7aa11b 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H10O2 inchi: InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3 inchi_key: SPEUIVXLLWOEMJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 1e10e1d69f..1d301c1e38 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -9,7 +9,7 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -66,7 +66,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H3Cl3 inchi: InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3 inchi_key: UOCLXMDMGBRAIB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 993e4be2c1..092dfcbad8 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H6 inchi: InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3 inchi_key: QNRMTGGDHLBXQZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index a498dc9261..86d846c1f8 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H12N2 inchi: InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3 inchi_key: ULEAQRIQMIQDPJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index b94cb00556..a6d8b5826d 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -16,7 +16,7 @@ adjacency_list: | 14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -108,7 +108,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H10N2 inchi: InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3 inchi_key: AOHJOMMDDJHIJH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 0becd130ae..1f3599b4ad 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -9,7 +9,7 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -66,7 +66,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H4Cl2 inchi: InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2 inchi_key: WSLDOOZREJYCGB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 9e8745fd94..64656a34e7 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2F2 inchi: InChI=1S/C2F2/c3-1-2-4 inchi_key: BWTZYYGAOGUPFQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index 4d674b0996..fff772279f 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -9,7 +9,7 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -66,7 +66,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H4F2 inchi: InChI=1S/C2H4F2/c3-1-2-4/h1-2H2 inchi_key: AHFMSNDOYCFEPH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 0f0573d2e1..05e8d9ff69 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H10O2 inchi: InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3 inchi_key: XTHFKEDIFFGKHM-UHFFFAOYSA-N diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index e21714f51f..6e4920d50e 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H6S2 inchi: InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2 inchi_key: VYMPLPIFKRHAAC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index b0c9dc5b08..395f4e3d81 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -8,7 +8,7 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -55,7 +55,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H3 inchi: InChI=1S/C3H3/c1-3-2/h1H,2H2/q-1 inchi_key: XPVBHDCWRJTAOG-UHFFFAOYSA-N diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index f0a047367b..945d9ea5cd 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -15,7 +15,7 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {7,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -102,7 +102,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C7H4S3 inchi: InChI=1S/C7H4S3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H inchi_key: PTYIRFMMOVOESN-UHFFFAOYSA-N diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index dc46a2b265..6e8ad156ad 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H6 inchi: InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 inchi_key: KAKZBPTYRLMSJV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 742da9268b..ce4ba84c19 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H2 inchi: InChI=1S/C4H2/c1-3-4-2/h1-2H inchi_key: LLCSWKVOHICRDD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 163bce9f30..21d1c6acb6 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H4S3 inchi: InChI=1S/C3H4S3/c4-3-5-1-2-6-3/h1-2H2 inchi_key: XCWPBWWTGHQKDR-UHFFFAOYSA-N diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 1d1f8a80ee..e5013879c7 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -14,7 +14,7 @@ adjacency_list: | 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -96,7 +96,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H8S2 inchi: InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2 inchi_key: ZJLMKPKYJBQJNH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index 7f815c9d33..ad2db1b98b 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -10,7 +10,7 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -72,7 +72,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H3N3 inchi: InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H inchi_key: JIHQDMXYYFUGFV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/135-Trioxane.yml b/input/reference_sets/main/135-Trioxane.yml index d4a5033c67..4a05c519b8 100644 --- a/input/reference_sets/main/135-Trioxane.yml +++ b/input/reference_sets/main/135-Trioxane.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H6O3 inchi: InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2 inchi_key: BGJSXRVXTHVRSN-UHFFFAOYSA-N diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index df3bfca325..2f1044b3ca 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H10S2 inchi: InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2 inchi_key: SMTOKHQOVJRXLK-UHFFFAOYSA-N diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index eddbdea346..a1916e6268 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {7,S} 12 H u0 p0 c0 {8,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H4F2 inchi: InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H inchi_key: QUGUFLJIAFISSW-UHFFFAOYSA-N diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 511495eefe..2b7c9b2bce 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -15,7 +15,7 @@ adjacency_list: | 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -102,7 +102,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H8O2 inchi: InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 inchi_key: RYHBNJHYFVUHQT-UHFFFAOYSA-N diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 37051a5379..31deaf0d1e 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H10 inchi: InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2 inchi_key: PYGSKMBEVAICCR-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index a13668ad34..4de3cb3e5e 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -9,7 +9,7 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -66,7 +66,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H3N3 inchi: InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5) inchi_key: NSPMIYGKQJPBQR-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 0526591565..cc3347ea12 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -10,7 +10,7 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -72,7 +72,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H4N2 inchi: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) inchi_key: RAXXELZNTBOGNW-UHFFFAOYSA-N diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index b79bc3269d..72ba87091a 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -10,7 +10,7 @@ adjacency_list: | 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -72,7 +72,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H4N2 inchi: InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) inchi_key: WTKZEGDFNFYCGP-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index b78946e46f..6477bbc690 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -16,7 +16,7 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -108,7 +108,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H10S inchi: InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3 inchi_key: ROSSIHMZZJOVOU-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Bromoethanol.yml b/input/reference_sets/main/2-Bromoethanol.yml index a9710bf3a9..37f4755aab 100644 --- a/input/reference_sets/main/2-Bromoethanol.yml +++ b/input/reference_sets/main/2-Bromoethanol.yml @@ -10,7 +10,7 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -72,7 +72,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H5BrO inchi: InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2 inchi_key: LDLCZOVUSADOIV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 52e0ca314a..ceb44df1a5 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -16,7 +16,7 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -108,7 +108,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H10S inchi: InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3 inchi_key: LOCHFZBWPCLPAN-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 220135696d..9b23db709b 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H6 inchi: InChI=1S/C4H6/c1-3-4-2/h1-2H3 inchi_key: XNMQEEKYCVKGBD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 6bbe61cfc6..316fdac4d7 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 C u0 p0 c0 {1,T} {3,S} 6 C u0 p0 c0 {2,T} {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4N2 inchi: InChI=1S/C4N2/c5-3-1-2-4-6 inchi_key: ZEHZNAXXOOYTJM-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index db68361bf2..8078bd97de 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -15,7 +15,7 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -102,7 +102,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H9Cl inchi: InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3 inchi_key: BSPCSKHALVHRSR-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 1c03473cae..6ec4097e19 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -10,7 +10,7 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -72,7 +72,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H5ClO inchi: InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2 inchi_key: SZIFAVKTNFCBPC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 728dce82de..eeec0f4e7b 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -10,7 +10,7 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -67,7 +67,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H5O inchi: InChI=1S/C2H5O/c1-2-3/h3H,1-2H2 inchi_key: HVFGPIFTSJJAKK-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index cda25b222d..f872834aaf 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -16,7 +16,7 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -108,7 +108,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H10O inchi: InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3 inchi_key: RMGHERXMTMUMMV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index 4ba42089a0..a15faea710 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H12S inchi: InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 inchi_key: WGQKBCSACFQGQY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 4d26daa6be..1637196de8 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H11N inchi: InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3 inchi_key: KDSNLYIMUZNERS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Methyl-1-propanethiol.yml b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index e73eefaa4d..bd5f33d9d7 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -16,7 +16,7 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -108,7 +108,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H10S inchi: InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3 inchi_key: BDFAOUQQXJIZDG-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Methyl-1-propanol.yml b/input/reference_sets/main/2-Methyl-1-propanol.yml index f6c4d9bfe5..1af7d7011d 100644 --- a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -16,7 +16,7 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -108,7 +108,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H10O inchi: InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 inchi_key: ZXEKIIBDNHEJCQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 37681ef5fb..8af7bc4085 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H12N2 inchi: InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3 inchi_key: OPCJOXGBLDJWRM-UHFFFAOYSA-N 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 8b89a79dc6..bea30bc330 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H12S inchi: InChI=1S/C5H12S/c1-5(2,3)6-4/h1-4H3 inchi_key: CJFVCTVYZFTORU-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Methyl-2-butanethiol.yml b/input/reference_sets/main/2-Methyl-2-butanethiol.yml index af61476d38..3b38cc8f1b 100644 --- a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H12S inchi: InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3 inchi_key: IQIBYAHJXQVQGB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Methyl-2-propanamine.yml b/input/reference_sets/main/2-Methyl-2-propanamine.yml index 88b7730920..b6175e32da 100644 --- a/input/reference_sets/main/2-Methyl-2-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-2-propanamine.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H11N inchi: InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3 inchi_key: YBRBMKDOPFTVDT-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index e9f3f26177..a8ce7b6640 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -16,7 +16,7 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -108,7 +108,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H10S inchi: InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3 inchi_key: WMXCDAVJEZZYLT-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml index bf96c52bb5..5159b7b409 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H4N4 inchi: InChI=1S/C2H4N4/c1-6-4-2-3-5-6/h2H,1H3 inchi_key: VRESBNUEIKZECD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index 6d9093e585..a5e36f6f5b 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -16,7 +16,7 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -108,7 +108,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H9NO inchi: InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6) inchi_key: WFKAJVHLWXSISD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Methylthiophene.yml b/input/reference_sets/main/2-Methylthiophene.yml index 70be4c1e13..ec58ba1af3 100644 --- a/input/reference_sets/main/2-Methylthiophene.yml +++ b/input/reference_sets/main/2-Methylthiophene.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H6S inchi: InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3 inchi_key: XQQBUAPQHNYYRS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Propanethiol.yml b/input/reference_sets/main/2-Propanethiol.yml index e8976ea12c..a78cf445f2 100644 --- a/input/reference_sets/main/2-Propanethiol.yml +++ b/input/reference_sets/main/2-Propanethiol.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H8S inchi: InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 inchi_key: KJRCEJOSASVSRA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index f0c20c5cb1..73dff3d173 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H8O inchi: InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 inchi_key: KFZMGEQAYNKOFK-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Propynyl.yml b/input/reference_sets/main/2-Propynyl.yml index 1aa98ed2c6..3ede744b89 100644 --- a/input/reference_sets/main/2-Propynyl.yml +++ b/input/reference_sets/main/2-Propynyl.yml @@ -8,7 +8,7 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -55,7 +55,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H3 inchi: InChI=1S/C3H3/c1-3-2/h1H,2H2 inchi_key: DITHIFQMPPCBCU-UHFFFAOYSA-N diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index 644b5ed851..1567e3a8b8 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 C u1 p1 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H inchi: InChI=1S/C3H/c1-3-2/h1H inchi_key: WWDRUPNDOSDMRD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index d708d3d197..46b8b7499f 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H12S inchi: InChI=1S/C5H12S/c1-5(2,3)4-6/h6H,4H2,1-3H3 inchi_key: LSUXMVNABVPWMF-UHFFFAOYSA-N diff --git a/input/reference_sets/main/23-Butanedione.yml b/input/reference_sets/main/23-Butanedione.yml index 794027e0c9..d0855d4242 100644 --- a/input/reference_sets/main/23-Butanedione.yml +++ b/input/reference_sets/main/23-Butanedione.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H6O2 inchi: InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 inchi_key: QSJXEFYPDANLFS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/23-Dihydrothiophene.yml b/input/reference_sets/main/23-Dihydrothiophene.yml index acd91148a5..9cae949664 100644 --- a/input/reference_sets/main/23-Dihydrothiophene.yml +++ b/input/reference_sets/main/23-Dihydrothiophene.yml @@ -12,7 +12,7 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -84,7 +84,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H6S inchi: InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2 inchi_key: OXBLVCZKDOZZOJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/23-Dimethylbutane.yml b/input/reference_sets/main/23-Dimethylbutane.yml index cef0ae6d74..ca1c1e69e8 100644 --- a/input/reference_sets/main/23-Dimethylbutane.yml +++ b/input/reference_sets/main/23-Dimethylbutane.yml @@ -21,7 +21,7 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -138,7 +138,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H14 inchi: InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 inchi_key: ZFFMLCVRJBZUDZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/25-Dihydrothiophene.yml b/input/reference_sets/main/25-Dihydrothiophene.yml index cc63becb49..6581cc6166 100644 --- a/input/reference_sets/main/25-Dihydrothiophene.yml +++ b/input/reference_sets/main/25-Dihydrothiophene.yml @@ -12,7 +12,7 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -84,7 +84,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H6S inchi: InChI=1S/C4H6S/c1-2-4-5-3-1/h1-2H,3-4H2 inchi_key: WURYWHAKEJHAOV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 2481369046..beed203361 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -18,7 +18,7 @@ adjacency_list: | 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -120,7 +120,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H10OS inchi: InChI=1S/C5H10OS/c1-3-5-7(6)4-2/h3H,1,4-5H2,2H3 inchi_key: VKINGXBHBOPFOA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/3-Methyl-1-butanethiol.yml b/input/reference_sets/main/3-Methyl-1-butanethiol.yml index cea6db9ab3..5b563c7bff 100644 --- a/input/reference_sets/main/3-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-1-butanethiol.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H12S inchi: InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 inchi_key: GIJGXNFNUUFEGH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/3-Methyl-2-butanethiol.yml b/input/reference_sets/main/3-Methyl-2-butanethiol.yml index a6fba50f57..13af7375c9 100644 --- a/input/reference_sets/main/3-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/3-Methyl-2-butanethiol.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H12S inchi: InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3 inchi_key: BFLXFRNPNMTTAA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/3-Methyl-2-butanone.yml b/input/reference_sets/main/3-Methyl-2-butanone.yml index 7ec42e1293..168d5f9017 100644 --- a/input/reference_sets/main/3-Methyl-2-butanone.yml +++ b/input/reference_sets/main/3-Methyl-2-butanone.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H10O inchi: InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3 inchi_key: SYBYTAAJFKOIEJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/3-Methylenepentane.yml b/input/reference_sets/main/3-Methylenepentane.yml index 49c4453648..f807874d96 100644 --- a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H12 inchi: InChI=1S/C6H12/c1-4-6(3)5-2/h3-5H2,1-2H3 inchi_key: RYKZRKKEYSRDNF-UHFFFAOYSA-N diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index a9d02bebf8..8b05a1b771 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -12,7 +12,7 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -84,7 +84,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H5NO inchi: InChI=1S/C4H5NO/c1-4-2-3-6-5-4/h2-3H,1H3 inchi_key: CUMCMYMKECWGHO-UHFFFAOYSA-N diff --git a/input/reference_sets/main/3-Methylthiophene.yml b/input/reference_sets/main/3-Methylthiophene.yml index eabfaecbff..eb267e4c22 100644 --- a/input/reference_sets/main/3-Methylthiophene.yml +++ b/input/reference_sets/main/3-Methylthiophene.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H6S inchi: InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3 inchi_key: QENGPZGAWFQWCZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 22823a0862..b98d2a0204 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -15,13 +15,13 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.4061561397096 + value: -29.40615613970959 class: ThermoData xyz_dict: coords: @@ -102,7 +102,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H8O inchi: InChI=1S/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2 inchi_key: BUDQDWGNQVEFAC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index a9b840901e..78cd3c6942 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {6,S} 10 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H4O2 inchi: InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2 inchi_key: WASQWSOJHCZDFK-UHFFFAOYSA-N diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 64e02fb116..d0e0e7d43e 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -12,7 +12,7 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -84,7 +84,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H5NS inchi: InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3 inchi_key: QMHIMXFNBOYPND-UHFFFAOYSA-N diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 4b2c6745d8..9968efc5d4 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -10,7 +10,7 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -72,7 +72,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H2N2S inchi: InChI=1S/C4H2N2S/c5-1-4-2-7-3-6-4/h2-3H inchi_key: PNAFRZGWUVQUKH-UHFFFAOYSA-N 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 f0a5baf80d..2935cf9488 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -14,7 +14,7 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -96,7 +96,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H7NO inchi: InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3 inchi_key: GUXJXWKCUUWCLX-UHFFFAOYSA-N diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 56aecc16ee..d724720295 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -12,7 +12,7 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -84,7 +84,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H5NO inchi: InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3 inchi_key: AGQOIYCTCOEHGR-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 71d8518ef7..1746cad0d3 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -8,7 +8,7 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -60,7 +60,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H4O inchi: InChI=1S/C2H4O/c1-2-3/h2H,1H3 inchi_key: IKHGUXGNUITLKF-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 8840fab615..768c3bdd44 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -10,7 +10,7 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -72,7 +72,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H5NO inchi: InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3 inchi_key: FZENGILVLUJGJX-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 944f5e80de..d5701c9fe2 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -9,7 +9,7 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -66,7 +66,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H4O2 inchi: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) inchi_key: QTBSBXVTEAMEQO-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 69fac7cef7..e8acfd4774 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H6O inchi: InChI=1S/C3H6O/c1-3(2)4/h1-2H3 inchi_key: CSCPPACGZOOCGX-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index e2f193ad87..2d1979d4af 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -11,7 +11,7 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -73,7 +73,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H5O inchi: InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3 inchi_key: HNUKTDKISXPDPA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 2a85862061..fe69a099d6 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -8,7 +8,7 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -60,7 +60,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H3ClO inchi: InChI=1S/C2H3ClO/c1-2(3)4/h1H3 inchi_key: WETWJCDKMRHUPV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 0c0f99abc1..9ce58d78a7 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -8,13 +8,13 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.4784267734293204 + value: -3.47842677342932 class: ThermoData xyz_dict: coords: @@ -55,7 +55,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H3O inchi: InChI=1S/C2H3O/c1-2-3/h1H3 inchi_key: TUCNEACPLKLKNU-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 6ee7dce639..9a229a2974 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H2 inchi: InChI=1S/C2H2/c1-2/h1-2H inchi_key: HSFWRNGVRCDJHI-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index a249ef3e1f..67e0f5d55e 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -27,7 +27,7 @@ adjacency_list: | 25 H u0 p0 c0 {10,S} 26 H u0 p0 c0 {10,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -174,7 +174,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C10H16 inchi: InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2 inchi_key: ORILYTVJVMAKLC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 1d34bb45d8..ca08efdba6 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -8,7 +8,7 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -60,7 +60,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H4 inchi: InChI=1S/C3H4/c1-3-2/h1-2H2 inchi_key: IYABWNGZIDDRAK-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index d26ddf7a3a..75b18ced11 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -10,7 +10,7 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -67,7 +67,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H5 inchi: InChI=1S/C3H5/c1-3-2/h3H,1-2H2 inchi_key: RMRFFCXPLWYOOY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index 5239f251aa..f55803401c 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -5,7 +5,7 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -37,7 +37,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: H2N inchi: InChI=1S/H2N/h1H2 inchi_key: MDFFNEOEWAXZRQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 5fbcd6c54b..00794d3194 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -8,7 +8,7 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -55,7 +55,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH4N inchi: InChI=1S/CH4N/c1-2/h1-2H2 inchi_key: XXJGBENTLXFVFI-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 57bc272e70..e459ec73a3 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH4N inchi: InChI=1S/CH4N/c1-2/h1-2H2/q+1 inchi_key: LEOYJZAFSUBIBE-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 6f178b9847..5810b1ebf4 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: H3N inchi: InChI=1S/H3N/h1H3 inchi_key: QGZKDVFQNNGYKY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 721926c0b1..6e6d2dd90e 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: H4N inchi_key: QGZKDVFQNNGYKY-UHFFFAOYSA-O index: 20 diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 8d20a90ede..458d1e5e82 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -15,7 +15,7 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -102,7 +102,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H7N inchi: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 inchi_key: PAYRUJLWNCNPSJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 20fc0ae63e..60ff2343cc 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C7H8O inchi: InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 inchi_key: RDOXTESZEPMUJZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index a64afad19b..27881adc63 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: H2N inchi: InChI=1S/H2N/h1H2/q-1 inchi_key: HYGWNUKOUCZBND-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 98255a8864..c621ec2ad2 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -15,7 +15,7 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {8,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -102,7 +102,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C7H6O inchi: InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H inchi_key: HUMNYLRZRPPJDN-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Benzene.yml b/input/reference_sets/main/Benzene.yml index 00e1d4aff0..73aebb07b9 100644 --- a/input/reference_sets/main/Benzene.yml +++ b/input/reference_sets/main/Benzene.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H6 inchi: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H inchi_key: UHOVQNZJYSORNB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 0ed91810c8..a345b41787 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -14,7 +14,7 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -96,7 +96,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H6S inchi: InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H inchi_key: RMVRSNDYEFQCLF-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 7ef45c2a94..1ab4c03247 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -16,7 +16,7 @@ adjacency_list: | 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -103,7 +103,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C7H7 inchi: InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2 inchi_key: SLRMQYXOBQWXCR-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 205ad89f30..da2ba9fca0 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -15,7 +15,7 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -102,7 +102,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C7H7 inchi: InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2/q-1 inchi_key: QJHNLKRMBCYQKX-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 19ac47edce..40eb61a5b4 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H6 inchi: InChI=1S/C4H6/c1-3-2-4(1)3/h3-4H,1-2H2 inchi_key: LASLVGACQUUOEB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Bromine monochloride.yml b/input/reference_sets/main/Bromine monochloride.yml index e90fb8a039..00e08e6174 100644 --- a/input/reference_sets/main/Bromine monochloride.yml +++ b/input/reference_sets/main/Bromine monochloride.yml @@ -3,7 +3,7 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -30,7 +30,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: BrCl inchi: InChI=1S/BrCl/c1-2 inchi_key: CODNYICXDISAEA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Bromine monofluoride.yml b/input/reference_sets/main/Bromine monofluoride.yml index ccdaeb6b53..ef8fbd4ec8 100644 --- a/input/reference_sets/main/Bromine monofluoride.yml +++ b/input/reference_sets/main/Bromine monofluoride.yml @@ -3,7 +3,7 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -30,7 +30,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: BrF inchi: InChI=1S/BrF/c1-2 inchi_key: MZJUGRUTVANEDW-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Bromine monoxide.yml b/input/reference_sets/main/Bromine monoxide.yml index d8252af0f9..88f797192d 100644 --- a/input/reference_sets/main/Bromine monoxide.yml +++ b/input/reference_sets/main/Bromine monoxide.yml @@ -4,7 +4,7 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -31,7 +31,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: BrO inchi: InChI=1S/BrO/c1-2 inchi_key: FMSOWMGJJIHFTQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Bromodifluoromethane.yml b/input/reference_sets/main/Bromodifluoromethane.yml index c135b5841a..14014f44e0 100644 --- a/input/reference_sets/main/Bromodifluoromethane.yml +++ b/input/reference_sets/main/Bromodifluoromethane.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHBrF2 inchi: InChI=1S/CHBrF2/c2-1(3)4/h1H inchi_key: GRCDJFHYVYUNHM-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Bromotrichloromethane.yml b/input/reference_sets/main/Bromotrichloromethane.yml index 5b9a7b5517..463f3bac03 100644 --- a/input/reference_sets/main/Bromotrichloromethane.yml +++ b/input/reference_sets/main/Bromotrichloromethane.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CBrCl3 inchi: InChI=1S/CBrCl3/c2-1(3,4)5 inchi_key: XNNQFQFUQLJSQT-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Bromotrifluoromethane.yml b/input/reference_sets/main/Bromotrifluoromethane.yml index 0ec6305588..18dc77103b 100644 --- a/input/reference_sets/main/Bromotrifluoromethane.yml +++ b/input/reference_sets/main/Bromotrifluoromethane.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CBrF3 inchi: InChI=1S/CBrF3/c2-1(3,4)5 inchi_key: RJCQBQGAPKAMLL-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index c611c3dce8..53a808d869 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -16,7 +16,7 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -108,7 +108,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H9NO inchi: InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6) inchi_key: DNSISZSEWVHGLH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 00fc7a6fc6..764a8b6d33 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CO2 inchi: InChI=1S/CO2/c2-1-3 inchi_key: CURLTUGMZLYLDI-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 0bab6721b7..95d5920d9d 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 S u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CS2 inchi: InChI=1S/CS2/c2-1-3 inchi_key: QGJOPFRUJISHPQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index edaa3aa54c..e5f2f1d755 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -3,7 +3,7 @@ adjacency_list: | 1 C u0 p1 c-1 {2,T} 2 O u0 p1 c+1 {1,T} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -30,7 +30,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CO inchi: InChI=1S/CO/c1-2 inchi_key: UGFAIRIUMAVXCW-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 5a8cfecc8e..1257442521 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH2O3 inchi: InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4) inchi_key: BVKZGUZCCUSVTD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index e659dcc4eb..de089cfaf3 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: COS inchi: InChI=1S/COS/c2-1-3 inchi_key: JJWKPURADFRFRB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 31e8ff9fa6..dac204680d 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -3,7 +3,7 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -30,7 +30,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: ClF inchi: InChI=1S/ClF/c1-2 inchi_key: OMRRUNXAWXNVFW-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 276a4eaea6..0dc6c26ffd 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -4,7 +4,7 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -31,7 +31,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: ClO inchi: InChI=1S/ClO/c1-2 inchi_key: NHYCGSASNAIGLD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 1712444ad5..433cbc7c98 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: Cl2O inchi: InChI=1S/Cl2O/c1-3-2 inchi_key: RCJVRSBWZCNNQT-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index c397068cff..30d13fa5a8 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2HCl inchi: InChI=1S/C2HCl/c1-2-3/h1H inchi_key: DIWKDXFZXXCDLF-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 1bde10ad85..5647502b14 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H5Cl inchi: InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H inchi_key: MVPPADPHJFYWMZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Chlorodioxidanyl.yml b/input/reference_sets/main/Chlorodioxidanyl.yml index cdfd97d255..cc1b0859dc 100644 --- a/input/reference_sets/main/Chlorodioxidanyl.yml +++ b/input/reference_sets/main/Chlorodioxidanyl.yml @@ -5,7 +5,7 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -37,7 +37,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: ClO2 inchi: InChI=1S/ClO2/c1-3-2 inchi_key: ASCHNMXUWBEZDM-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index c076c4e2af..7a061c6dda 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -9,7 +9,7 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -66,7 +66,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H5Cl inchi: InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3 inchi_key: HRYZWHHZPQKTII-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index fc77c00fd2..e545c1f329 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHCl3 inchi: InChI=1S/CHCl3/c2-1(3)4/h1H inchi_key: HEDRZPFGACZZDS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 8ecd9a7818..553e1c75a0 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -5,7 +5,7 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -37,7 +37,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CClO inchi: InChI=1S/CClO/c2-1-3 inchi_key: DDKMFOUTRRODRE-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index dd5b993e2d..606ef43e75 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH3Cl inchi: InChI=1S/CH3Cl/c1-2/h1H3 inchi_key: NEHMKBQYUWJMIP-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 4bf9041535..9851a2ddfd 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH2Cl inchi: InChI=1S/CH2Cl/c1-2/h1H2 inchi_key: WBLIXGSTEMXDSM-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index f5761c5401..aed7a35adf 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -5,7 +5,7 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -37,7 +37,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHCl inchi: InChI=1S/CHCl/c1-2/h1H inchi_key: LKYXEULZVGJVTG-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index ba3dc4d745..7ecfcdc4a2 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: Cl2O2 inchi: InChI=1S/Cl2O2/c1-3-4-2 inchi_key: MAYPHUUCLRDEAZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index ab67447138..6ed0004213 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CClF3 inchi: InChI=1S/CClF3/c2-1(3,4)5 inchi_key: AFYPFACVUDMOHA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index cc902a60a8..17a55a62db 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -5,7 +5,7 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -37,7 +37,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CNO inchi: InChI=1S/CNO/c2-1-3 inchi_key: HKKDKUMUWRTAIA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 04cedb1d05..1055da1a05 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHNO inchi: InChI=1S/CHNO/c2-1-3/h3H inchi_key: XLJMAIOERFSOGZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index e9d8459195..dde892f44e 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CFN inchi: InChI=1S/CFN/c2-1-3 inchi_key: CPPKAGUPTKIMNP-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index ed0287a0ff..a08f514495 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -3,7 +3,7 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u0 p1 c-1 {1,T} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -30,7 +30,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CN inchi: InChI=1S/CN/c1-2/q-1 inchi_key: XFXPMWWXUTWYJX-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 73fb255c46..aeec9c4c7c 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CClN inchi: InChI=1S/CClN/c2-1-3 inchi_key: QPJDMGCKMHUXFD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyanogen.yml b/input/reference_sets/main/Cyanogen.yml index d526f44de8..b79fd1cbbc 100644 --- a/input/reference_sets/main/Cyanogen.yml +++ b/input/reference_sets/main/Cyanogen.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 C u0 p0 c0 {1,T} {4,S} 4 C u0 p0 c0 {2,T} {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2N2 inchi: InChI=1S/C2N2/c3-1-2-4 inchi_key: JMANVNJQNLATNU-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index ea5e8e1c7f..8e3ef42fb1 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H8 inchi: InChI=1S/C4H8/c1-2-4-3-1/h1-4H2 inchi_key: PMPVIKIVABFJJI-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index aa7b57a1e1..068298d5e6 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H6 inchi: InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2 inchi_key: CFBGXYDUODCMNS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index c73462b4e5..f5a325f935 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -15,7 +15,7 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -102,7 +102,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H9N inchi: InChI=1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2 inchi_key: KZZKOVLJUKWSKX-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 1782cd5924..955700ac2d 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H12 inchi: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 inchi_key: XDTMQSROBMDMFD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 7d030de8c8..cd66e911be 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -18,7 +18,7 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -120,7 +120,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H10O inchi: InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 inchi_key: JHIVVAPYMSGYDF-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 37deaa271e..5ea56ff003 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -12,7 +12,7 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -84,7 +84,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H6 inchi: InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2 inchi_key: ZSWFCLXCOIISFI-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 5c329d0ed9..1d5eb87c9d 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -18,7 +18,7 @@ adjacency_list: | 16 H u0 p0 c0 {1,S} 17 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -120,7 +120,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H11N inchi: InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2 inchi_key: NISGSNTVMOOSJQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index ce505b461f..943495f166 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -16,7 +16,7 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -108,7 +108,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H10 inchi: InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2 inchi_key: RGSFGYAAUTVSQA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 6e7c04ad6b..8777001f70 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H10S inchi: InChI=1S/C5H10S/c6-5-3-1-2-4-5/h5-6H,1-4H2 inchi_key: WVDYBOADDMMFIY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index c418021200..be51b2337f 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -14,7 +14,7 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -96,7 +96,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H8 inchi: InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2 inchi_key: LPIQUOYDBNQMRZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 0f7b19062a..6e8d3dbec4 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -8,7 +8,7 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -55,7 +55,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H3 inchi: InChI=1S/C3H3/c1-2-3-1/h1H,2H2 inchi_key: WRZQDSZUHZJIHC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 77b98f70b5..b62fe3e12f 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -8,7 +8,7 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -55,7 +55,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H3 inchi: InChI=1S/C3H3/c1-2-3-1/h1-3H inchi_key: UKPXULFIISGBHG-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index a97fa29fa9..944a61436c 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -10,7 +10,7 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -72,7 +72,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H6 inchi: InChI=1S/C3H6/c1-2-3-1/h1-3H2 inchi_key: LVZWSLJZHVFIQJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index d940611b5a..67d7178a98 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H5N inchi: InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2 inchi_key: AUQDITHEDVOTCU-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index ea7fd5ceba..f53c7cd3cc 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -8,7 +8,7 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -60,7 +60,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H4 inchi: InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2 inchi_key: OOXWYYGXTJLWHA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 0c33fbb6a5..7ffb057ac7 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H2 inchi: InChI=1S/C3H2/c1-2-3-1/h1-2H inchi_key: VVLPCWSYZYKZKR-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 3844238de1..23b1d695b7 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -5,7 +5,7 @@ adjacency_list: | 2 N u1 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -37,7 +37,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: HN2 inchi: InChI=1S/HN2/c1-2/h1H inchi_key: NALBLJLOBICXRH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 4978711fa0..860da997dd 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 N u0 p1 c0 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: HN2 inchi_key: IJGRMHOSHXDMSA-UHFFFAOYSA-O index: 50 diff --git a/input/reference_sets/main/Dibromine.yml b/input/reference_sets/main/Dibromine.yml index 2ccf5d105a..416e3fec92 100644 --- a/input/reference_sets/main/Dibromine.yml +++ b/input/reference_sets/main/Dibromine.yml @@ -3,7 +3,7 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 Br u0 p3 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -30,7 +30,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: Br2 inchi: InChI=1S/Br2/c1-2 inchi_key: GDTBXPJZTBHREO-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dibromophosgene.yml b/input/reference_sets/main/Dibromophosgene.yml index ebda3a7b78..5836285902 100644 --- a/input/reference_sets/main/Dibromophosgene.yml +++ b/input/reference_sets/main/Dibromophosgene.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CBr2O inchi: InChI=1S/CBr2O/c2-1(3)4 inchi_key: MOIPGXQKZSZOQX-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 97bb9df3c9..fbb4b522ec 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -3,7 +3,7 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -30,7 +30,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: Cl2 inchi: InChI=1S/Cl2/c1-2 inchi_key: KZBUYRJDOAKODT-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 503a9f2258..45dc6fcbd3 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2Cl2 inchi: InChI=1S/C2Cl2/c3-1-2-4 inchi_key: ZMJOVJSTYLQINE-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 78288938be..beb13a831b 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH2Cl2 inchi: InChI=1S/CH2Cl2/c2-1-3/h1H2 inchi_key: YMWUJEATGCHHMB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 2a287b2965..8e82297431 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,S} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHCl2 inchi: InChI=1S/CHCl2/c2-1-3/h1H inchi_key: ZJULYDCRWUEPTK-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index c812de80ed..9c21286ae0 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -5,7 +5,7 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -37,7 +37,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CCl2 inchi: InChI=1S/CCl2/c2-1-3 inchi_key: PFBUKDPBVNJDEW-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 5ca9913c84..77d452fa13 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H10OS inchi: InChI=1S/C4H10OS/c1-3-6(5)4-2/h3-4H2,1-2H3 inchi_key: CCAFPWNGIUBUSD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 882c55171f..963ad7b2ba 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -18,7 +18,7 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -120,7 +120,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H11NO inchi: InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3 inchi_key: FVCOIAYSJZGECG-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 50213cbc5a..5954bf022e 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -3,7 +3,7 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -30,7 +30,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: F2 inchi: InChI=1S/F2/c1-2 inchi_key: PXGOKWXKJXAPGV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 4ba35ed984..120edd209b 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CCl2F2 inchi: InChI=1S/CCl2F2/c2-1(3,4)5 inchi_key: PXBRQCKWGAHEHS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 6fe3d21a52..44e40071be 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: F2O2 inchi: InChI=1S/F2O2/c1-3-4-2 inchi_key: REAOZOPEJGPVCB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index e5ee1d0941..0367acf727 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -5,7 +5,7 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -37,7 +37,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CF2 inchi: InChI=1S/CF2/c2-1-3 inchi_key: LTVOKYUPTHZZQH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 5777ab3662..d3791b7eda 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CF2O inchi: InChI=1S/CF2O/c2-1(3)4 inchi_key: IYRWEQXVUNLMAY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 1b08c87501..40aeb185ea 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H6OS inchi: InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2 inchi_key: KMSNYNIWEORQDJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 4aeaa6b338..7da27bbf7f 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H6OS inchi: InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2 inchi_key: DSXFPRKPFJRPIB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 5d440f1484..cf739d1871 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -3,7 +3,7 @@ adjacency_list: | 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -30,7 +30,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: H2 inchi: InChI=1S/H2/h1H inchi_key: UFHFLCQGNIYNRP-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index f7e4009faf..dc7aeffa21 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -14,7 +14,7 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -96,7 +96,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H8O2 inchi: InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3 inchi_key: NKDDWNXOKDWJAK-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 9cb9b28d43..9444d15f37 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H6S2 inchi: InChI=1S/C2H6S2/c1-3-4-2/h1-2H3 inchi_key: WQOXQRCZOLPYPM-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 489601c04f..954ddb1657 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H6O3S inchi: InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3 inchi_key: BDUPRNVPXOHWIL-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index f930f9dde8..5420182ac9 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -10,7 +10,7 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -72,7 +72,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H6O inchi: InChI=1S/C2H6O/c1-3-2/h1-2H3 inchi_key: LCGLNKUTAGEVQW-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index fce9018962..0c048e8a2c 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -14,7 +14,7 @@ adjacency_list: | 12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -96,7 +96,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H6O4S inchi: InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3 inchi_key: VAYGXNSJCAHWJZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index d76e1830bc..6b8e02651b 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -10,7 +10,7 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -72,7 +72,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H6S inchi: InChI=1S/C2H6S/c1-3-2/h1-2H3 inchi_key: QMMFVYPAHWMCMS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index c17979472c..6a4f72584e 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H6OS inchi: InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 inchi_key: IAZDPXIOMUYVGZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 064e6efe91..9812212b9f 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H7N inchi: InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 inchi_key: ROSDSFDQCJNGOL-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dinitrogen dioxide.yml b/input/reference_sets/main/Dinitrogen dioxide.yml index af1502f001..328376070a 100644 --- a/input/reference_sets/main/Dinitrogen dioxide.yml +++ b/input/reference_sets/main/Dinitrogen dioxide.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 N u0 p1 c0 {1,D} {4,S} 4 N u0 p1 c0 {2,D} {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: N2O2 inchi: InChI=1S/N2O2/c3-1-2-4 inchi_key: AZLYZRGJCVQKKK-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index 4c819acb47..d9cbbe59bd 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -8,7 +8,7 @@ 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: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -60,7 +60,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: N2O5 inchi: InChI=1S/N2O5/c3-1(4)7-2(5)6 inchi_key: ZWWCURLKEXEFQT-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 8e8bf92db9..da1867c2c2 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -7,7 +7,7 @@ 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: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: N2O4 inchi: InChI=1S/N2O4/c3-1(4)2(5)6 inchi_key: WFPZPJSADLPSON-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index de63751481..0b7dec41e1 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -6,7 +6,7 @@ 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: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: N2O3 inchi: InChI=1S/N2O3/c3-1-2(4)5 inchi_key: LZDSILRDTDCIQT-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 857f7d775f..a9a17e5006 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -3,7 +3,7 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -30,7 +30,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: N2 inchi: InChI=1S/N2/c1-2 inchi_key: IJGRMHOSHXDMSA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index e7e575205a..b5ff0de16c 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 O u0 p3 c-1 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: HO2 inchi_key: MHAJPDPJQMAIIY-UHFFFAOYSA-M index: 46 diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 1adbf526fd..d47dad7369 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -5,7 +5,7 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -37,7 +37,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: HO2 inchi: InChI=1S/HO2/c1-2/h1H inchi_key: OUUQCZGPVNCOIJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index fbef265dbc..319b0fddbb 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH2O2 inchi: InChI=1S/CH2O2/c1-2-3-1/h1H2 inchi_key: ASQQEOXYFGEFKQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index 2d8fddbd65..460c92ca07 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -4,7 +4,7 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -31,7 +31,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: O2 inchi: InChI=1S/O2/c1-2 inchi_key: MYMOFIZGZYHOMD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 4097b2f945..41513779be 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH2O2 inchi: InChI=1S/CH2O2/c1-3-2/h1H2 inchi_key: SBHHFAIXPSFQLT-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 82b3475e22..050e75ee6c 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 S u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: OS2 inchi: InChI=1S/OS2/c1-3-2 inchi_key: TXKMVPPZCYKFAC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 94851d5383..dbe3e9ebd1 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -4,7 +4,7 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 S u1 p2 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -31,7 +31,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: S2 inchi: InChI=1S/S2/c1-2 inchi_key: MAHNFPMIPQKPPI-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 2b6d9f5faf..695a9469e0 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -9,7 +9,7 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -66,7 +66,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H6 inchi: InChI=1S/C2H6/c1-2/h1-2H3 inchi_key: OTMSDBZUPAUEDD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 74eb77d4f7..882e7228f5 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H4N2S2 inchi: InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6) inchi_key: OAEGRYMCJYIXQT-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 3b678c0d85..ae277c8508 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -10,7 +10,7 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -72,7 +72,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H6S inchi: InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3 inchi_key: DNJIEGIFACGWOD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 54b70d465f..02fa2be70b 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -10,7 +10,7 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -72,7 +72,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H6O inchi: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 inchi_key: LFQSCWFLJHTTHZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 5e966b8df1..6dc6301944 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -8,7 +8,7 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -60,7 +60,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H4O inchi: InChI=1S/C2H4O/c1-2-3/h2-3H,1H2 inchi_key: IMROMDMJAWUWLK-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethoxide.yml b/input/reference_sets/main/Ethoxide.yml index 8b1ffcffc3..e2614632c1 100644 --- a/input/reference_sets/main/Ethoxide.yml +++ b/input/reference_sets/main/Ethoxide.yml @@ -9,7 +9,7 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -66,7 +66,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H5O inchi: InChI=1S/C2H5O/c1-2-3/h2H2,1H3/q-1 inchi_key: HHFAWKCIHAUFRX-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 91e44be9e3..72c6f19120 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -10,7 +10,7 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -67,7 +67,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H5O inchi: InChI=1S/C2H5O/c1-2-3/h2H2,1H3 inchi_key: VOLGAXAGEUPBDM-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index c6b190b55b..c830aa0539 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -14,7 +14,7 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -96,7 +96,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H7NO inchi: InChI=1S/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3 inchi_key: WPYUCWSMVJJWFI-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index f9b781545f..cfcfcb66f6 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -14,7 +14,7 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -96,7 +96,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H8O inchi: InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3 inchi_key: FJKIXWOMBXYWOQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index bce34f5537..f9589b98ef 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -15,7 +15,7 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -102,7 +102,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H8O2 inchi: InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 inchi_key: XEKOWRVHYACXOJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 24fa5be38a..eab8c2790b 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -9,13 +9,13 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.330396538813995 + value: -15.33039653881399 class: ThermoData xyz_dict: coords: @@ -66,7 +66,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H5Br inchi: InChI=1S/C2H5Br/c1-2-3/h2H2,1H3 inchi_key: RDHPKYGYEGBMSE-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 113e7f744f..83baaacb4b 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -16,7 +16,7 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -108,7 +108,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H8O3S inchi: InChI=1S/C3H8O3S/c1-3-6-7(4)5-2/h3H2,1-2H3 inchi_key: FMQCKJHUYDYTMA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index fac932d72a..a91a38e054 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H12S inchi: InChI=1S/C5H12S/c1-3-5-6-4-2/h3-5H2,1-2H3 inchi_key: ZDDDFDQTSXYYSE-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 53e88feab6..8a4673ab4d 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -9,7 +9,7 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -61,7 +61,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H5 inchi: InChI=1S/C2H5/c1-2/h1H2,2H3 inchi_key: QUPDWYMUPZLYJZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 1a477cd468..f2ed87fc9e 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C8H10 inchi: InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 inchi_key: YNQLUTRBYVCPMQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index e1de512616..635d524c9a 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H12 inchi: InChI=1S/C6H12/c1-2-6-4-3-5-6/h6H,2-5H2,1H3 inchi_key: NEZRFXZYPAIZAD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index fad565973f..9323783e72 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H6O2 inchi: InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2 inchi_key: LYCAIKOWRPUZTN-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index f615bef923..22d2c76e79 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H4 inchi: InChI=1S/C2H4/c1-2/h1-2H2 inchi_key: VGGSQFUCUMXWEO-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index dc9c745c6a..17afc40c72 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H8N2 inchi: InChI=1S/C2H8N2/c3-1-2-4/h1-4H2 inchi_key: PIICEJLVQHRZGT-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index ddb3fa6885..b8cc43f5c3 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -8,7 +8,7 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -55,7 +55,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H4 inchi: InChI=1S/C2H4/c1-2/h1H,2H3 inchi_key: UUFQTNFCRMXOAE-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 508a01012d..b547698255 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -7,7 +7,7 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -49,7 +49,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H3 inchi: InChI=1S/C2H3/c1-2/h1H3 inchi_key: ADLIKHXOGUAKPM-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 2ac2c1ddb8..2fe2488066 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {4,D} 4 O u0 p2 c0 {3,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2HO inchi: InChI=1S/C2HO/c1-2-3/h1H/q-1 inchi_key: BSJVBKBNZLEKLO-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 6c276cf823..b396b78fb3 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2HF inchi: InChI=1S/C2HF/c1-2-3/h1H inchi_key: IAWCIZWLKMTPLL-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 5bc6ae0d0f..3db4e032a4 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H5F inchi: InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H inchi_key: PYLWMHQQBFSUBP-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index aa439037f4..bee19cdf80 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -5,7 +5,7 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -37,7 +37,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: FO2 inchi: InChI=1S/FO2/c1-3-2 inchi_key: GQRAHKRZRKCZPQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index f03784c2e6..be8be1c6b0 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -9,7 +9,7 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -66,7 +66,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H5F inchi: InChI=1S/C2H5F/c1-2-3/h2H2,1H3 inchi_key: UHCBBWUQDAVSMS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 0dbae3b64f..8cad945c77 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHF3 inchi: InChI=1S/CHF3/c2-1(3)4/h1H inchi_key: XPDWGBQVDMORPB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index f75b7f922e..f738916359 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -5,7 +5,7 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -37,7 +37,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CFO inchi: InChI=1S/CFO/c2-1-3 inchi_key: CJXGPJZUDUOZDX-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 790d6f2ea6..a161a39cf7 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -5,7 +5,7 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -37,7 +37,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHF inchi: InChI=1S/CHF/c1-2/h1H inchi_key: YUCFVHQCAFKDQG-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index 22364c8f89..f5563500ca 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -4,7 +4,7 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 C u1 p1 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -31,7 +31,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CF inchi: InChI=1S/CF/c1-2 inchi_key: ISOSXCFSIDVNNC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 23e08252a6..5fa70d0545 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -4,7 +4,7 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -31,7 +31,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: FO inchi: InChI=1S/FO/c1-2 inchi_key: FXOFAYKVTOLJTJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Formaldehyde cation.yml b/input/reference_sets/main/Formaldehyde cation.yml index d08552995b..39e32c249d 100644 --- a/input/reference_sets/main/Formaldehyde cation.yml +++ b/input/reference_sets/main/Formaldehyde cation.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH2O inchi: InChI=1S/CH2O/c1-2/h1H2/q+1 inchi_key: SAJCHROCEMQFHF-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 2560fe6c3e..29ac18eded 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH2O inchi: InChI=1S/CH2O/c1-2/h1H2 inchi_key: WSFSSNUMVMOOMR-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 684990db18..50b4c08963 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHO2 inchi_key: BDAGIHXWWSANSR-UHFFFAOYSA-M index: 121 diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 8e25e44f10..f39f885632 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH2O2 inchi: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) inchi_key: BDAGIHXWWSANSR-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index 080279137c..c0a2ee973f 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 O u0 p2 c0 {1,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHO inchi: InChI=1S/CHO/c1-2/h1H/q-1 inchi_key: CKJNUZNMWOVDFN-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 0a3d3473a1..8b8f562e33 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHClO inchi: InChI=1S/CHClO/c2-1-3/h1H inchi_key: GFAUNYMRSKVDJL-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index b766f2c512..14f2585eb5 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHFO inchi: InChI=1S/CHFO/c2-1-3/h1H inchi_key: NHGVZTMBVDFPHJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index b93cb396af..4277df87cb 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -5,7 +5,7 @@ adjacency_list: | 2 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -37,7 +37,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHO inchi: InChI=1S/CHO/c1-2/h1H inchi_key: CFHIDWOYWUOIHU-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 899433f971..c7c09de2d7 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHO2 inchi: InChI=1S/CHO2/c2-1-3/h1H inchi_key: JRCLCXAVSVCEQC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index c872d26c30..d52f862fa7 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 C u0 p1 c-1 {2,T} 4 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHNO inchi: InChI=1S/CHNO/c1-2-3/h3H inchi_key: OTXBWGUYZNKPMG-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 1150c2644c..3158562415 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H6 inchi: InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2 inchi_key: PGTKVMVZBBZCKQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 4732209337..bee95a21e9 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -10,7 +10,7 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -72,7 +72,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H4O inchi: InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H inchi_key: YLQBMQCUIZJEEH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index eafeb059bc..b7d7196d57 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H2O2 inchi: InChI=1S/C2H2O2/c3-1-2-4/h1-2H inchi_key: LEQAOMBKQFMDFZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index e07addd5a3..b6df80c60b 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: H4N2 inchi: InChI=1S/H4N2/c1-2/h1-2H2 inchi_key: OAKJQQAXSVQMHS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 753a01b59c..13558122c1 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH5N3S inchi: InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5) inchi_key: BRWIZMBXBAOCCF-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index b2a3124ec9..8537e44e6c 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -7,7 +7,7 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -49,7 +49,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: H3N2 inchi: InChI=1S/H3N2/c1-2/h1H,2H2 inchi_key: LURQBQNWDYASPJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 6fbc6aa34f..42465e3094 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 N u0 p2 c-1 {2,D} 4 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: HN3 inchi: InChI=1S/HN3/c1-3-2/h1H inchi_key: JUINSXZKUKVTMD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydrogen bromide.yml b/input/reference_sets/main/Hydrogen bromide.yml index 260002d2a8..68524314f3 100644 --- a/input/reference_sets/main/Hydrogen bromide.yml +++ b/input/reference_sets/main/Hydrogen bromide.yml @@ -3,7 +3,7 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -30,7 +30,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: BrH inchi: InChI=1S/BrH/h1H inchi_key: CPELXLSAUQHCOX-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 35edaa1fcb..a973de6343 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -3,7 +3,7 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -30,7 +30,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: ClH inchi: InChI=1S/ClH/h1H inchi_key: VEXZGXHMUGYJMC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 73f21d6cb0..d16c328780 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -4,13 +4,13 @@ adjacency_list: | 2 C u0 p0 c0 {1,T} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.90145886796683 + value: 30.901458867966817 class: ThermoData xyz_dict: coords: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHN inchi: InChI=1S/CHN/c1-2/h1H inchi_key: LELOWRISYMNNSU-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 33bfdba969..f9cbf023d3 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -3,7 +3,7 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -30,7 +30,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: FH inchi: InChI=1S/FH/h1H inchi_key: KRHYYFGTRYWZRS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 0c5a4ab9ee..e98032f56e 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 C u0 p1 c-1 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHN inchi: InChI=1S/CHN/c1-2/h2H inchi_key: QIUBLANJVAOHHY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index a8d111020b..7beb8d0855 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: H2O2 inchi: InChI=1S/H2O2/c1-2/h1-2H inchi_key: MHAJPDPJQMAIIY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 76482d98e2..4dbb95706d 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: H2S inchi: InChI=1S/H2S/h1H2 inchi_key: RWSOTUBLDIXVET-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 060102cd3a..9fff4b378d 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -3,7 +3,7 @@ adjacency_list: | 1 O u0 p3 c-1 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -30,7 +30,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: HO inchi_key: XLYOFNOQVPJJNP-UHFFFAOYSA-M index: 3 diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 09970da565..3d73dbd968 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHO2 inchi: InChI=1S/CHO2/c2-1-3/h(H,2,3) inchi_key: ORTFAQDWJHRMNX-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 131aaeaf11..96c44a3277 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -4,7 +4,7 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -31,7 +31,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: HO inchi: InChI=1S/HO/h1H inchi_key: TUJKJAMUKRIRHC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 3a5be0a0ed..de605c8df7 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: H3NO inchi: InChI=1S/H3NO/c1-2/h2H,1H2 inchi_key: AVXURJPOCDRRFD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index a9984065ca..dafc7797d6 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -7,7 +7,7 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -49,7 +49,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH3O inchi: InChI=1S/CH3O/c1-2/h2H,1H2 inchi_key: CBOIHMRHGLHBPB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index c5b5774a77..d362592985 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH2O inchi: InChI=1S/CH2O/c1-2/h1-2H inchi_key: UUOIGPDTLYBNGY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 244d9c8696..ccb80ca534 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH3O inchi: InChI=1S/CH3O/c1-2/h2H,1H2/q+1 inchi_key: NRCYHMDIJIIHBJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index b750be9a46..1cc9fd14f8 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 C u0 p0 c+1 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHO2 inchi: InChI=1S/CHO2/c2-1-3/h(H,2,3)/q+1 inchi_key: CLJFDRKGHKJAKZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hypobromite.yml b/input/reference_sets/main/Hypobromite.yml index 1612640fa6..5aa9e5911b 100644 --- a/input/reference_sets/main/Hypobromite.yml +++ b/input/reference_sets/main/Hypobromite.yml @@ -3,7 +3,7 @@ adjacency_list: | 1 Br u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -30,7 +30,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: BrO inchi: InChI=1S/BrO/c1-2/q-1 inchi_key: JGJLWPGRMCADHB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hypobromous acid.yml b/input/reference_sets/main/Hypobromous acid.yml index c794a92531..0fdbca33af 100644 --- a/input/reference_sets/main/Hypobromous acid.yml +++ b/input/reference_sets/main/Hypobromous acid.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: BrHO inchi: InChI=1S/BrHO/c1-2/h2H inchi_key: CUILPNURFADTPE-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index 81d3f17a47..ddd1256c11 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: ClHO inchi: InChI=1S/ClHO/c1-2/h2H inchi_key: QWPPOHNGKGFGJK-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index d1063a71ad..59245bb483 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: FHO inchi: InChI=1S/FHO/c1-2/h2H inchi_key: AQYSYJUIMQTRMV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 997711595c..763558e01a 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -3,7 +3,7 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -30,7 +30,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: FO inchi: InChI=1S/FO/c1-2/q-1 inchi_key: VMUWIFNDNXXSQA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 3d472e717d..80f8c52c68 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -4,7 +4,7 @@ adjacency_list: | 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -31,7 +31,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: HN inchi: InChI=1S/HN/h1H inchi_key: PDCKRJPYJMCOFO-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 8bc90aca18..4a907a1537 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH2N inchi: InChI=1S/CH2N/c1-2/h1-2H inchi_key: GNMFKYYLBRTFHL-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index ee4a817a48..86bc5a9d1d 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H8 inchi: InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3 inchi_key: VQTUBCCKSQIDNK-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index a991fc8ac9..1df1fd94e4 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHNO inchi: InChI=1S/CHNO/c2-1-3/h2H inchi_key: OWIKHYCFFJSOEH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 063ce53481..082ad1cd0c 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 C u0 p0 c0 {2,T} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHNO inchi: InChI=1S/CHNO/c1-2-3/h1H inchi_key: UXKUODQYLDZXDL-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index cd55887dea..390d76e681 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -14,7 +14,7 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -96,7 +96,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H8 inchi: InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 inchi_key: RRHGJUQNOFWUDK-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 5c018605c2..7bb035980d 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H2O inchi: InChI=1S/C2H2O/c1-2-3/h1H2 inchi_key: CCGKOQOJPYTBIH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 593bf0f4c1..003c471d0d 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -8,7 +8,7 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -60,7 +60,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H2N2 inchi: InChI=1S/C3H2N2/c4-2-1-3-5/h1H2 inchi_key: CUONGYYJJVDODC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index e45d45420b..a28044c39a 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {8,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H4F2 inchi: InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H inchi_key: UEMGWPRHOOEKTA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 2bc29d7e8c..5576a5a5a4 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH4 inchi: InChI=1S/CH4/h1H4 inchi_key: VNWKTOKETHGBQD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 0a9bea9524..2b4314e34a 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -7,13 +7,13 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.039550217165975 + value: -7.039550217165974 class: ThermoData xyz_dict: coords: @@ -54,7 +54,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH4S inchi: InChI=1S/CH4S/c1-2/h2H,1H3 inchi_key: LSDPWZHWYPCBBB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 05c8f1dcb4..3d9d3608e6 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH3 inchi: InChI=1S/CH3/h1H3/q-1 inchi_key: LGRLWUINFJPLSH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 25bd2fc83c..e660614720 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH3N inchi: InChI=1S/CH3N/c1-2/h2H,1H2 inchi_key: WDWDWGRYHDPSDS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 8a5921c325..55f0cd8d6b 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH4O inchi: InChI=1S/CH4O/c1-2/h2H,1H3 inchi_key: OKKJLVBELUTLKV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index f091d22f96..0fdc374b63 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -6,13 +6,13 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.5880090181618 + value: -30.588009018161788 class: ThermoData xyz_dict: coords: @@ -48,7 +48,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH3O inchi: InChI=1S/CH3O/c1-2/h1H3/q-1 inchi_key: NBTOZLQBSIZIKS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index ddef498d9a..f8f770909f 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -7,7 +7,7 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -49,7 +49,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH3O inchi: InChI=1S/CH3O/c1-2/h1H3 inchi_key: GRVDJDISBSALJP-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 317ce23cbf..6aa5d723d0 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H5NO inchi: InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3 inchi_key: QKPVEISEHYYHRH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methyl bromide.yml b/input/reference_sets/main/Methyl bromide.yml index 3ab3be0882..fc43278f2d 100644 --- a/input/reference_sets/main/Methyl bromide.yml +++ b/input/reference_sets/main/Methyl bromide.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH3Br inchi: InChI=1S/CH3Br/c1-2/h1H3 inchi_key: GZUXJHMPEANEGY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 1f7188415d..84e57ca6eb 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH3F inchi: InChI=1S/CH3F/c1-2/h1H3 inchi_key: NBVXSUQYWXRMNV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 51fc93df05..fb110fbe79 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -9,7 +9,7 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -66,7 +66,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H4O2 inchi: InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3 inchi_key: TZIHFWKZFHZASV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 389967e3b1..479ec2f2e1 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -8,7 +8,7 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -60,7 +60,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH4O2 inchi: InChI=1S/CH4O2/c1-3-2/h2H,1H3 inchi_key: MEUKEBNAABNAEX-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index f29ddfa4a2..c14d12a18e 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -9,7 +9,7 @@ adjacency_list: | 7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -66,7 +66,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH3NO3 inchi: InChI=1S/CH3NO3/c1-5-2(3)4/h1H3 inchi_key: LRMHVVPPGGOAJQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index a8a9f0633a..081c1921e2 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -8,7 +8,7 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -60,7 +60,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH3NO2 inchi: InChI=1S/CH3NO2/c1-4-2-3/h1H3 inchi_key: BLLFVUPNHCTMSV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 3aadd05b53..f79a81ed37 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -16,7 +16,7 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -108,7 +108,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H10O inchi: InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3 inchi_key: VNKYTQGIUYNRMY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 1e78f93094..6de946ee85 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH3 inchi: InChI=1S/CH3/h1H3 inchi_key: WCYWZMWISLQXQU-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index f5434714d4..f273d3c240 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH4N inchi: InChI=1S/CH4N/c1-2/h2H,1H3/q-1 inchi_key: MGJXBDMLVWIYOQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 8480dbd555..e16583313f 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -8,7 +8,7 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -55,7 +55,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH4N inchi: InChI=1S/CH4N/c1-2/h2H,1H3 inchi_key: YKPQUSLRUFLVDA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 8977793508..1ff84b9e19 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -8,7 +8,7 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -60,7 +60,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH5N inchi: InChI=1S/CH5N/c1-2/h2H2,1H3 inchi_key: BAVYZALUXZFZLV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index a8304b4409..81541d5245 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H12 inchi: InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3 inchi_key: GDOPTJXRTPNYNR-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index cda89fff53..4447431d62 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH2F2 inchi: InChI=1S/CH2F2/c2-1-3/h1H2 inchi_key: RWRIWBAIICGTTQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index f5ab6b00ae..69c897ec8d 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -5,7 +5,7 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -37,7 +37,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH2 inchi: InChI=1S/CH2/h1H2 inchi_key: HZVOZRGWRWCICA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methyleneamidogen anion.yml b/input/reference_sets/main/Methyleneamidogen anion.yml index cd1baf8538..faf28574b3 100644 --- a/input/reference_sets/main/Methyleneamidogen anion.yml +++ b/input/reference_sets/main/Methyleneamidogen anion.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH2N inchi: InChI=1S/CH2N/c1-2/h1H2/q-1 inchi_key: BUKKEXYZFWWAOA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index ea10ec3c67..1554f5f0f1 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH2N inchi: InChI=1S/CH2N/c1-2/h1H2 inchi_key: PZIDJKOIMRBQLL-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 99738c6653..34cd45d2aa 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -4,7 +4,7 @@ adjacency_list: | 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -31,7 +31,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH inchi: InChI=1S/CH/h1H inchi_key: VRLIPUYDFBXWCH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index db593bacc3..620503aa88 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH3 inchi: InChI=1S/CH3/h1H3/q+1 inchi_key: JUHDUIDUEUEQND-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 6f6fb44657..0a1007e19e 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH3O2 inchi_key: MEUKEBNAABNAEX-UHFFFAOYSA-M index: 159 diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index bc6b0369b7..e8dd1497fb 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -8,7 +8,7 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -55,7 +55,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH3O2 inchi: InChI=1S/CH3O2/c1-3-2/h1H3 inchi_key: WTFNSXYULBQCQV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 4ee514f59f..72160d9b2a 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H6S inchi: InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3 inchi_key: MBNVSWHUJDDZRH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 1c8870d24d..c9155c61b1 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: NO3 inchi: InChI=1S/NO3/c2-1(3)4/q-1 inchi_key: NHNBFGGVMKEFGY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index d7a9394fcd..c74a90847c 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: HNO3 inchi: InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4) inchi_key: GRYLNZFGIOXLOG-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 2b07c2506a..0741b970d3 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -4,7 +4,7 @@ adjacency_list: | 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -31,7 +31,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: 'NO' inchi: InChI=1S/NO/c1-2 inchi_key: MWUXSHHQAYIFBG-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index dcfb7b78d9..e400ec679b 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -4,7 +4,7 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u1 p0 c0 {1,T} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -31,7 +31,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CN inchi: InChI=1S/CN/c1-2 inchi_key: JEVCWSUVFOYBFI-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 44410d6055..49d9f3a254 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: NO2 inchi_key: IOVCWXUNBOPUCH-UHFFFAOYSA-M index: 99 diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index ac061a75dc..1689c16301 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -15,7 +15,7 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -102,7 +102,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H5NO2 inchi: InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H inchi_key: LQNUZADURLCDLV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 9208b0cc1c..d94c887081 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -5,7 +5,7 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -37,7 +37,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: NO2 inchi: InChI=1S/NO2/c2-1-3 inchi_key: JCXJVPUVTGWSNB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 4c0161e721..582b184c7c 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -8,7 +8,7 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -60,7 +60,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH3NO2 inchi: InChI=1S/CH3NO2/c1-2(3)4/h1H3 inchi_key: LYGJENNIWJXYER-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index d0dba8d64d..da26c94f4c 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p0 c+1 {1,D} {2,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: NO2 inchi: InChI=1S/NO2/c2-1-3/q+1 inchi_key: OMBRFUXPXNIUCZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index a29196fddb..aafa0e976c 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: NO3 inchi: InChI=1S/NO3/c2-1(3)4 inchi_key: YPJKMVATUPSWOH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 9c30f7a51e..714ace6087 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: ClNO inchi: InChI=1S/ClNO/c1-2-3 inchi_key: VPCDQGACGWYTMC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 176cbb078f..b337bdd5b6 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 N u0 p1 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: HNO inchi: InChI=1S/HNO/c1-2/h1H inchi_key: ODUCDPQEXGNKDN-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 091d30d5cb..0611a6fa1f 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 N u0 p1 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: HNO2 inchi: InChI=1S/HNO2/c2-1-3/h(H,2,3) inchi_key: IOVCWXUNBOPUCH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 8e0a3c0a48..3c40ba59b9 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 N u0 p0 c+1 {1,D} {3,D} 3 N u0 p2 c-1 {2,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: N2O inchi: InChI=1S/N2O/c1-2-3 inchi_key: GQPLMRYTRLFLPF-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index f260a5be32..ff8cf2a05c 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: H2NO inchi: InChI=1S/H2NO/c1-2/h1H2 inchi_key: YLFIGGHWWPSIEG-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index f65059b59b..211e6bf0e8 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: ClNO2 inchi: InChI=1S/ClNO2/c1-2(3)4 inchi_key: HVZWVEKIQMJYIK-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 74a9430d67..edfe5d0b33 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -9,7 +9,7 @@ adjacency_list: | 7 S u0 p2 c0 {6,S} {8,S} 8 S u0 p2 c0 {1,S} {7,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -66,7 +66,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: S8 inchi: InChI=1S/S8/c1-2-4-6-8-7-5-3-1 inchi_key: JLQNHALFVCURHW-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 3d7f31c7e9..827ce6d2de 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H4F2 inchi: InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H inchi_key: GOYDNIKZWGIXJT-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index c87b43c08d..80722e5c67 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H6O inchi: InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2 inchi_key: AHHWIHXENZJRFG-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index d6b15d91eb..f5c5659d6f 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -8,7 +8,7 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -60,7 +60,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H4O inchi: InChI=1S/C2H4O/c1-2-3-1/h1-2H2 inchi_key: IAYPIBMASNFSPL-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 132ab04308..a92b0cf72f 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2HO inchi: InChI=1S/C2HO/c1-2-3/h1H inchi_key: QEJQAPYSVNHDJF-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 7de154514e..cac0159d9a 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 C u0 p0 c+1 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CHO inchi: InChI=1S/CHO/c1-2/h1H/q+1 inchi_key: XPRMKTHGXOVKEH-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 9835e58996..e111ecaaba 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: H3O inchi_key: XLYOFNOQVPJJNP-UHFFFAOYSA-O index: 17 diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 66951e8f62..42fe2a7532 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: F2O inchi: InChI=1S/F2O/c1-3-2 inchi_key: UJMWVICAENGCRF-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 8c369b9c8c..d4f622fc5d 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 O u0 p1 c+1 {1,S} {3,D} 3 O u0 p2 c0 {2,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: O3 inchi: InChI=1S/O3/c1-3-2 inchi_key: CBENFWSGALASAD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 2c914ce5e6..d665a544b3 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {2,S} 4 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: ClHO2 inchi: InChI=1S/ClHO2/c1-3-2/h2H inchi_key: HSLBPQGVXMOSRA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 40160942d2..72119f24dd 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 N u0 p1 c0 {1,S} {3,D} 5 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: HNO3 inchi: InChI=1S/HNO3/c2-1-4-3/h3H inchi_key: CMFNMSMUKZHDEY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 1c912d0b8d..6d7d02e088 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -12,7 +12,7 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -84,7 +84,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H5 inchi: InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H/q-1 inchi_key: BJISZDCMBMQNIY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 24168ee290..1aec1284a3 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -14,7 +14,7 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -96,7 +96,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H6O inchi: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H inchi_key: ISWSIDIOOBJBQZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Phenolate.yml b/input/reference_sets/main/Phenolate.yml index 1fbd3c488f..ef2f5c706b 100644 --- a/input/reference_sets/main/Phenolate.yml +++ b/input/reference_sets/main/Phenolate.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H5O inchi_key: ISWSIDIOOBJBQZ-UHFFFAOYSA-M index: 393 diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 788dfef699..9fe4ac1ac5 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -14,7 +14,7 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -91,7 +91,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H5O inchi: InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H inchi_key: KHUXNRRPPZOJPT-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index e95c983c83..6cb60c5fba 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -13,7 +13,7 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -85,7 +85,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H5 inchi: InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H inchi_key: CIUQDSCDWFSTQR-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 2f21f9ecf7..4db7d5c216 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C8H8 inchi: InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 inchi_key: PPBRXRYQALVLMV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index fb4d185aba..b67d75c018 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -12,7 +12,7 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -84,7 +84,11 @@ calculated_data: charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H5 inchi: InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H/q+1 inchi_key: UEDBHEFYEKZZBA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 33e9ace731..bf8636afd8 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CCl2O inchi: InChI=1S/CCl2O/c2-1(3)4 inchi_key: YGYAWVDWMABLBF-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 9f2c9a7f06..5db838872c 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -18,7 +18,7 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -120,7 +120,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H11N inchi: InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 inchi_key: NQRYJNQNLNOLGT-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index bfca552ede..6cb300224d 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -7,7 +7,7 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -49,7 +49,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H2 inchi: InChI=1S/C3H2/c1-3-2/h1H2 inchi_key: LPUFMQSFYARLPQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 08b6ee6a59..f7de625d2a 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H7NO inchi: InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5) inchi_key: QLNJFJADRCOGBJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index a9f3ebad23..5cca5e68f4 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -12,7 +12,7 @@ adjacency_list: | 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -84,7 +84,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H8 inchi: InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 inchi_key: ATUOYWHBWRKTHZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 1ce3e122a0..9a5d4cb040 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -10,7 +10,7 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -72,7 +72,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H6 inchi: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 inchi_key: QQONPFPTGQHPMA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 5fbe6045ca..4e7986323a 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H6O inchi: InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 inchi_key: NBBJYMSMWIIQGU-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 671c2dd962..63c270f2ff 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -12,7 +12,7 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -79,7 +79,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H7 inchi: InChI=1S/C3H7/c1-3-2/h1,3H2,2H3 inchi_key: OCBFFGCSTGGPSQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 13540000b6..fc1d928812 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H6O inchi: InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 inchi_key: GOOHAUXETOMSMM-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 121adf943d..e018d2b7cf 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -8,7 +8,7 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -60,7 +60,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H4 inchi: InChI=1S/C3H4/c1-3-2/h1H,2H3 inchi_key: MWWATHDPGQKSAR-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index a10ac16a6a..5c622a110b 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -7,7 +7,7 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -49,7 +49,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H2 inchi: InChI=1S/C3H2/c1-3-2/h1-2H inchi_key: OUSWHEMIRJJMAW-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 1b4c9a2c87..c2791c8995 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -12,7 +12,7 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -84,7 +84,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H5N inchi: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H inchi_key: JUJWROOIHBZHMG-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 21fea76152..3b8e91b769 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -15,7 +15,7 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -102,7 +102,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H9N inchi: InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 inchi_key: RWRDLPDLKQPQOW-UHFFFAOYSA-N diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index c77d2d2e41..a1ab3d3dc3 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -15,7 +15,7 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -102,7 +102,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H8OS inchi: InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3 inchi_key: APTGPWJUOYMUCE-UHFFFAOYSA-N diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index e7ba4937ec..8305214ed8 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -18,7 +18,7 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -120,7 +120,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H10OS inchi: InChI=1S/C5H10OS/c1-4(2)7-5(3)6/h4H,1-3H3 inchi_key: XBSWGFUCFLITEY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 06d9112a76..b510b4821e 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -15,7 +15,7 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -102,7 +102,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H6O4 inchi: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) inchi_key: KDYFGRWQOYBRFD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index cd57e9e900..3db1bfbbd8 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H4N2 inchi: InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2 inchi_key: IAHFWCOBPZCAEA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index cd3051709f..7813b75761 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -4,7 +4,7 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -31,7 +31,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: HS inchi: InChI=1S/HS/h1H inchi_key: PXQLVRUNWNTZOS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 52366332ee..339768415f 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -8,7 +8,7 @@ adjacency_list: | 6 F u0 p3 c0 {1,S} 7 F u0 p3 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -60,7 +60,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: F6S inchi: InChI=1S/F6S/c1-7(2,3,4,5)6 inchi_key: SFZCNBIFKDRMGX-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index 9758efc1dd..ba4bc48351 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: O2S inchi: InChI=1S/O2S/c1-3-2 inchi_key: RAHZWNYVWXNFOC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 443048fef9..f781e6c1e1 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -4,7 +4,7 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -31,7 +31,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: OS inchi: InChI=1S/OS/c1-2 inchi_key: XTQHKBHJIVJGKJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index c413afe173..abbda4559b 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -5,7 +5,7 @@ adjacency_list: | 3 O u0 p2 c0 {1,D} 4 O u0 p2 c0 {1,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -42,7 +42,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: O3S inchi: InChI=1S/O3S/c1-4(2)3 inchi_key: AKEJUJNQAAGONA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 2e170bb2ba..9d3fd7ca95 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -8,7 +8,7 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -60,7 +60,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: H2O4S inchi: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4) inchi_key: QAOWNCQODCNURD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 2b04cea077..4fdd7b4d9e 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 O u0 p2 c0 {3,D} 5 O u0 p2 c0 {3,D} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: Cl2O2S inchi: InChI=1S/Cl2O2S/c1-5(2,3)4 inchi_key: YBBRCQOCSYXUOC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index c66f451f08..08ff002b8f 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CCl4 inchi: InChI=1S/CCl4/c2-1(3,4)5 inchi_key: VZGDMQKNWNREIO-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 7066d406df..a4a80e1c2b 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -7,7 +7,7 @@ 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: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2F4 inchi: InChI=1S/C2F4/c3-1(4)2(5)6 inchi_key: BFKJFAAPBSQJPD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 93ff897e8e..2aec5712db 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CF4 inchi: InChI=1S/CF4/c2-1(3,4)5 inchi_key: TXEYQDLBPFQVAA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 91f3efbea2..e65b495993 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H10S inchi: InChI=1S/C5H10S/c1-5-3-2-4-6-5/h5H,2-4H2,1H3 inchi_key: AJPGNQYBSTXCJE-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 3926d6498d..dd95c3b9fb 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H10O inchi: InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2 inchi_key: DHXVGJBLRPWPCS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 1204ed3ab8..340de08659 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H10S inchi: InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2 inchi_key: YPWFISCTZQNZAU-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 7a4c0f8286..ee31014d59 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H10S inchi: InChI=1S/C5H10S/c1-5-2-3-6-4-5/h5H,2-4H2,1H3 inchi_key: DLABLFPCTXRQMY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 1eeea0aeff..1d21c4d83a 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -14,7 +14,7 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -96,7 +96,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H8O inchi: InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 inchi_key: WYURNTSHIVDZCO-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index dfb2e4dc45..62038ce1cc 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -14,7 +14,7 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -96,7 +96,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H8S inchi: InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2 inchi_key: RAOIDOHSFRTOEL-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 765ee1ea79..ceeb5be311 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -21,7 +21,7 @@ adjacency_list: | 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -138,7 +138,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H12N2S inchi: InChI=1S/C5H12N2S/c1-6(2)5(8)7(3)4/h1-4H3 inchi_key: MNOILHPDHOHILI-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index df44855836..bdec73d885 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H6S inchi: InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2 inchi_key: XSROQCDVUIHRSI-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index b549405728..5894def9a3 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -8,7 +8,7 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -60,7 +60,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H4S inchi: InChI=1S/C2H4S/c1-2-3-1/h1-2H2 inchi_key: VOVUARRWDCVURC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Thioacetamide.yml b/input/reference_sets/main/Thioacetamide.yml index 8613d0cc0d..e1bae51f82 100644 --- a/input/reference_sets/main/Thioacetamide.yml +++ b/input/reference_sets/main/Thioacetamide.yml @@ -10,7 +10,7 @@ adjacency_list: | 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -72,7 +72,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H5NS inchi: InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4) inchi_key: YUKQRDCYNOVPGJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index f0f1fcef2c..fd2670588d 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -10,7 +10,7 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -72,7 +72,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H4S inchi: InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H inchi_key: YTPLMLYBLZKORZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 1b84b4ecc8..908448d37c 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -9,7 +9,7 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -66,7 +66,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CH4N2S inchi: InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4) inchi_key: UMGDCJDMYOKAJW-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 32a314a35e..a9419601bb 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -16,7 +16,7 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -108,7 +108,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C7H8 inchi: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 inchi_key: YXFVVABEGXRONW-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 2cdec41d9c..afe9ab430f 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 Cl u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CCl3 inchi: InChI=1S/CCl3/c2-1(3)4 inchi_key: ZBZJXHCVGLJWFG-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 3ae89505b1..c4da725475 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 F u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: CF3 inchi: InChI=1S/CF3/c2-1(3)4 inchi_key: WZKSXHQDXQKIQJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 4fab535129..d88a6f2c1e 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -14,7 +14,7 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -96,7 +96,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H9N inchi: InChI=1S/C3H9N/c1-4(2)3/h1-3H3 inchi_key: GETQZCLCWQTVFV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 3b29b6df12..cb52315f90 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -17,7 +17,7 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H10S inchi: InChI=1S/C5H10S/c1-4-5(2,3)6-4/h4H,1-3H3 inchi_key: TWNJQGQIVBDVAB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 18ab73e9ce..0e45a5ab2b 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: H2O3 inchi: InChI=1S/H2O3/c1-3-2/h1-2H inchi_key: JSPLKZUTYZBBKA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index e81bab92f3..f2dfe3d9b5 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 O u1 p2 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: HO3 inchi: InChI=1S/HO3/c1-3-2/h1H inchi_key: WURFKUQACINBSI-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 4e4953aaf3..ebb1193fd3 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 O u0 p2 c0 {4,D} 6 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H3O inchi: InChI=1S/C2H3O/c1-2-3/h2H,1H2/q-1 inchi_key: MGKBHFTXPZTTHS-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index cc98624a48..b8e97ea9dc 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -8,7 +8,7 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -55,7 +55,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H3O inchi: InChI=1S/C2H3O/c1-2-3/h2H,1H2 inchi_key: FATAVLOOLIRUNA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index 628ddb7974..c5abcb9825 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -6,7 +6,7 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -48,7 +48,11 @@ calculated_data: charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H3 inchi: InChI=1S/C2H3/c1-2/h1H,2H2/q-1 inchi_key: IEARPTNIYZTWOZ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Vinyl bromide.yml b/input/reference_sets/main/Vinyl bromide.yml index 2e94a6b84f..446258d5e6 100644 --- a/input/reference_sets/main/Vinyl bromide.yml +++ b/input/reference_sets/main/Vinyl bromide.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H3Br inchi: InChI=1S/C2H3Br/c1-2-3/h2H,1H2 inchi_key: INLLPKCGLOXCIV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 216d456135..4649450a14 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H3Cl inchi: InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 inchi_key: BZHJMEDXRYGGRV-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index a53656dbf8..ac0bdbb865 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -12,7 +12,7 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -84,7 +84,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H6O inchi: InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2 inchi_key: QYKIQEUNHZKYBP-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index a0765f58f0..5064bab617 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H3F inchi: InChI=1S/C2H3F/c1-2-3/h2H,1H2 inchi_key: XUCNUKMRBVNAPB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 63ba8f3609..18b56e75e1 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -7,7 +7,7 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -49,7 +49,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H3 inchi: InChI=1S/C2H3/c1-2/h1H,2H2 inchi_key: ORGHESHFQPYLAO-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index bc698ee838..200c5e83e9 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -6,7 +6,7 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -43,7 +43,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H2 inchi: InChI=1S/C2H2/c1-2/h1H2 inchi_key: SNVLJLYUUXKWOJ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 8407bdea9d..f0e309d4d7 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -4,7 +4,7 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -36,7 +36,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: H2O inchi: InChI=1S/H2O/h1H2 inchi_key: XLYOFNOQVPJJNP-UHFFFAOYSA-N diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index 80acfe584c..2b04d0003a 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -7,7 +7,7 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -54,7 +54,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C2H2Cl2 inchi: InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H inchi_key: KFUSEUYYWQURPO-UHFFFAOYSA-N diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 6a7a6a14fa..a7a37b30f2 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -17,13 +17,13 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.8082054838888784 + value: -1.808205483888878 class: ThermoData xyz_dict: coords: @@ -114,7 +114,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H10 inchi: InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2 inchi_key: HGCIXCUEYOPUTN-UHFFFAOYSA-N diff --git a/input/reference_sets/main/gammaButyrolactone.yml b/input/reference_sets/main/gammaButyrolactone.yml index e5ef91082f..751cd4b2a2 100644 --- a/input/reference_sets/main/gammaButyrolactone.yml +++ b/input/reference_sets/main/gammaButyrolactone.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H6O2 inchi: InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 inchi_key: YEJRWHAVMIAJKC-UHFFFAOYSA-N diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 6c3c8814dd..2168b4765b 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -15,7 +15,7 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -102,7 +102,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H10 inchi: InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 inchi_key: NNPPMTNAJDCUHE-UHFFFAOYSA-N diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index dd1006cc8a..a4b3495925 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -15,7 +15,7 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -97,7 +97,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H9 inchi: InChI=1S/C4H9/c1-4(2)3/h4H,1H2,2-3H3 inchi_key: KTOQRRDVVIDEAA-UHFFFAOYSA-N diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 394005d608..0cc618201c 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -18,7 +18,7 @@ adjacency_list: | 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -120,7 +120,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H12 inchi: InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3 inchi_key: QWTDNUCVQCZILF-UHFFFAOYSA-N diff --git a/input/reference_sets/main/iso-Propyl.yml b/input/reference_sets/main/iso-Propyl.yml index 560f86cda7..487bba22e6 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -12,7 +12,7 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -79,7 +79,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C3H7 inchi: InChI=1S/C3H7/c1-3-2/h3H,1-2H3 inchi_key: HNUALPPJLMYHDK-UHFFFAOYSA-N diff --git a/input/reference_sets/main/meta-Xylene.yml b/input/reference_sets/main/meta-Xylene.yml index 3c88194f68..20678b3465 100644 --- a/input/reference_sets/main/meta-Xylene.yml +++ b/input/reference_sets/main/meta-Xylene.yml @@ -19,7 +19,7 @@ adjacency_list: | 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -126,7 +126,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C8H10 inchi: InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 inchi_key: IVSZLXZYQVIEFR-UHFFFAOYSA-N diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index 2ad1b5d20d..b189b63682 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -15,13 +15,13 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.026199438602603 + value: -30.0261994386026 class: ThermoData xyz_dict: coords: @@ -102,7 +102,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H10 inchi: InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 inchi_key: IJDNQMDRQITEOD-UHFFFAOYSA-N diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 5df10e5a45..51c7116a6a 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -15,7 +15,7 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -97,7 +97,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H9 inchi: InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3 inchi_key: WPWHSFAFEBZWBB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index f68c155afd..0c544ac568 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -24,7 +24,7 @@ adjacency_list: | 22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {7,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -156,7 +156,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C7H16 inchi: InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 inchi_key: IMNFDUFMRHMDMM-UHFFFAOYSA-N diff --git a/input/reference_sets/main/n-Hexane.yml b/input/reference_sets/main/n-Hexane.yml index 108938d907..a9ba774387 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -21,7 +21,7 @@ adjacency_list: | 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -138,7 +138,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H14 inchi: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 inchi_key: VLKZOEOYAKHREP-UHFFFAOYSA-N diff --git a/input/reference_sets/main/n-Octane.yml b/input/reference_sets/main/n-Octane.yml index e99ff31aa3..90c55dd210 100644 --- a/input/reference_sets/main/n-Octane.yml +++ b/input/reference_sets/main/n-Octane.yml @@ -27,7 +27,7 @@ adjacency_list: | 25 H u0 p0 c0 {8,S} 26 H u0 p0 c0 {8,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -174,7 +174,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C8H18 inchi: InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 inchi_key: TVMXDCGIABBOFY-UHFFFAOYSA-N diff --git a/input/reference_sets/main/n-Pentane.yml b/input/reference_sets/main/n-Pentane.yml index 9aa9069b3f..d67484d826 100644 --- a/input/reference_sets/main/n-Pentane.yml +++ b/input/reference_sets/main/n-Pentane.yml @@ -18,7 +18,7 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -120,7 +120,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H12 inchi: InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 inchi_key: OFBQJSOFQDEBGM-UHFFFAOYSA-N diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 58944d992b..715ad275d7 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -22,7 +22,7 @@ adjacency_list: | 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {6,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -144,7 +144,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C9H12 inchi: InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 inchi_key: ODLMAHJVESYWTB-UHFFFAOYSA-N diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 77fa27f397..3ef158fde1 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -18,7 +18,7 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -120,7 +120,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C5H12 inchi: InChI=1S/C5H12/c1-5(2,3)4/h1-4H3 inchi_key: CRSOQBOWXPBRES-UHFFFAOYSA-N diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index c83c4d6f9a..4995bc4b9f 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -11,7 +11,7 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -78,7 +78,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C6H4 inchi: InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H inchi_key: KLYCPFXDDDMZNQ-UHFFFAOYSA-N diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 4a27fba47d..d5cce09826 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -15,7 +15,7 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -97,7 +97,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H9 inchi: InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3 inchi_key: ULOIAOPTGWSNHU-UHFFFAOYSA-N diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index fa418645db..3fbd5802fc 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -15,7 +15,7 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -97,7 +97,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H9 inchi: InChI=1S/C4H9/c1-4(2)3/h1-3H3 inchi_key: IIVWHGMLFGNMOW-UHFFFAOYSA-N diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 02a2a67393..c28b358160 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -13,7 +13,7 @@ adjacency_list: | 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} calculated_data: - wb97m-v/def2-tzvpd: + LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'): class: CalculatedDataEntry thermo_data: H298: @@ -90,7 +90,11 @@ calculated_data: charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 -default_xyz_chemistry: wb97m-v/def2-tzvpd +default_xyz_chemistry: + basis: def2tzvpd + class: LevelOfTheory + method: wb97mv + software: qchem formula: C4H8 inchi: InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3 inchi_key: IAQRGUVFOMOMEM-UHFFFAOYSA-N From faa13fe921a566f82454d9de98800a64bd4ebb84 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 6 May 2020 18:35:29 -0400 Subject: [PATCH 2/3] Update quantum correction data using standardized levels of theory --- input/quantum_corrections/data.py | 214 +++++++++++++++--------------- 1 file changed, 107 insertions(+), 107 deletions(-) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 964907a7cb..46fcc7a130 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -74,7 +74,7 @@ # Atomic energies atom_energies = { - 'wb97m-v/def2-tzvpd': { + "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { 'H': -0.49338216995809725, 'C': -37.84772407774059, 'N': -54.59351384873174, @@ -86,97 +86,97 @@ }, # cbs-qb3 and cbs-qb3-paraskevas have the same corrections - 'cbs-qb3': { + "LevelOfTheory(method='cbsqb3',software='gaussian')": { 'H': -0.499818 + SOC['H'], 'N': -54.520543 + SOC['N'], 'O': -74.987624 + SOC['O'], 'C': -37.785385 + SOC['C'], 'P': -340.817186 + SOC['P'], 'S': -397.657360 + SOC['S'] }, - 'cbs-qb3-paraskevas': { + "LevelOfTheory(method='cbsqb3paraskevas',software='gaussian')": { 'H': -0.499818 + SOC['H'], 'N': -54.520543 + SOC['N'], 'O': -74.987624 + SOC['O'], 'C': -37.785385 + SOC['C'], 'P': -340.817186 + SOC['P'], 'S': -397.657360 + SOC['S'] }, - 'm06-2x/cc-pvtz': { + "LevelOfTheory(method='m062x',basis='ccpvtz',software='gaussian')": { 'H': -0.498135 + SOC['H'], 'N': -54.586780 + SOC['N'], 'O': -75.064242 + SOC['O'], 'C': -37.842468 + SOC['C'], 'P': -341.246985 + SOC['P'], 'S': -398.101240 + SOC['S'] }, - 'g3': { + "LevelOfTheory(method='g3',software='gaussian')": { 'H': -0.5010030, 'N': -54.564343, 'O': -75.030991, 'C': -37.827717, 'P': -341.116432, 'S': -397.961110 }, # * indicates that the grid size used in the [QChem] electronic # structure calculation utilized 75 radial points and 434 angular points # (i.e,, this is specified in the $rem section of the [qchem] input file as: XC_GRID 000075000434) - 'm08so/mg3s*': { + "LevelOfTheory(method='m08so',basis='mg3s*',software='qchem')": { 'H': -0.5017321350 + SOC['H'], 'N': -54.5574039365 + SOC['N'], 'O': -75.0382931348 + SOC['O'], 'C': -37.8245648740 + SOC['C'], 'P': -341.2444299005 + SOC['P'], 'S': -398.0940312227 + SOC['S'] }, - 'klip_1': { + "LevelOfTheory(method='klip_1')": { 'H': -0.50003976 + SOC['H'], 'N': -54.53383153 + SOC['N'], 'O': -75.00935474 + SOC['O'], 'C': -37.79266591 + SOC['C'] }, # Klip QCI(tz,qz) - 'klip_2': { + "LevelOfTheory(method='klip_2')": { 'H': -0.50003976 + SOC['H'], 'N': -54.53169400 + SOC['N'], 'O': -75.00714902 + SOC['O'], 'C': -37.79060419 + SOC['C'] }, # Klip QCI(dz,tz) - 'klip_3': { + "LevelOfTheory(method='klip_3')": { 'H': -0.50005578 + SOC['H'], 'N': -54.53128140 + SOC['N'], 'O': -75.00356581 + SOC['O'], 'C': -37.79025175 + SOC['C'] }, # Klip CCSD(T)(tz,qz) - 'klip_2_cc': { + "LevelOfTheory(method='klip_2_cc')": { 'H': -0.50003976 + SOC['H'], 'O': -75.00681155 + SOC['O'], 'C': -37.79029443 + SOC['C'] }, - 'ccsd(t)-f12/cc-pvdz-f12_h-tz': { + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12_htz',software='molpro')": { 'H': -0.499946213243 + SOC['H'], 'N': -54.526406291655 + SOC['N'], 'O': -74.995458316117 + SOC['O'], 'C': -37.788203485235 + SOC['C'] }, - 'ccsd(t)-f12/cc-pvdz-f12_h-qz': { + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12_hqz',software='molpro')": { 'H': -0.499994558325 + SOC['H'], 'N': -54.526406291655 + SOC['N'], 'O': -74.995458316117 + SOC['O'], 'C': -37.788203485235 + SOC['C'] }, # We are assuming that SOC is included in the Bond Energy Corrections - 'ccsd(t)-f12/cc-pvdz-f12': { + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')": { 'H': -0.499811124128, 'N': -54.526406291655, 'O': -74.995458316117, 'C': -37.788203485235, 'S': -397.663040369707 }, - 'ccsd(t)-f12/cc-pvtz-f12': { + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')": { 'H': -0.499946213243, 'N': -54.53000909621, 'O': -75.004127673424, 'C': -37.789862146471, 'S': -397.675447487865 }, - 'ccsd(t)-f12/cc-pvqz-f12': { + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvqzf12',software='molpro')": { 'H': -0.499994558325, 'N': -54.530515226371, 'O': -75.005600062003, 'C': -37.789961656228, 'S': -397.676719774973 }, - 'ccsd(t)-f12/cc-pcvdz-f12': { + "LevelOfTheory(method='ccsd(t)f12',basis='ccpcvdzf12',software='molpro')": { 'H': -0.499811124128 + SOC['H'], 'N': -54.582137180344 + SOC['N'], 'O': -75.053045547421 + SOC['O'], 'C': -37.840869118707 + SOC['C'] }, - 'ccsd(t)-f12/cc-pcvtz-f12': { + "LevelOfTheory(method='ccsd(t)f12',basis='ccpcvtzf12',software='molpro')": { 'H': -0.499946213243 + SOC['H'], 'N': -54.588545831900 + SOC['N'], 'O': -75.065995072347 + SOC['O'], 'C': -37.844662139972 + SOC['C'] }, - 'ccsd(t)-f12/cc-pcvqz-f12': { + "LevelOfTheory(method='ccsd(t)f12',basis='ccpcvqzf12',software='molpro')": { 'H': -0.499994558325 + SOC['H'], 'N': -54.589137594139 + SOC['N'], 'O': -75.067412234737 + SOC['O'], 'C': -37.844893820561 + SOC['C'] }, - 'ccsd(t)-f12/cc-pvtz-f12(-pp)': { + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12(pp)',software='molpro')": { 'H': -0.499946213243 + SOC['H'], 'N': -54.53000909621 + SOC['N'], 'O': -75.004127673424 + SOC['O'], 'C': -37.789862146471 + SOC['C'], 'S': -397.675447487865 + SOC['S'], 'I': -294.81781766 + SOC['I'] @@ -184,152 +184,152 @@ # ccsd(t)/aug-cc-pvtz(-pp) atomic energies were fit to a set of 8 small molecules: # CH4, CH3OH, H2S, H2O, SO2, HI, I2, CH3I - 'ccsd(t)/aug-cc-pvtz(-pp)': { + "LevelOfTheory(method='ccsd(t)',basis='augccpvtz(pp)')": { 'H': -0.499821176024 + SOC['H'], 'O': -74.96738492 + SOC['O'], 'C': -37.77385697 + SOC['C'], 'S': -397.6461604 + SOC['S'], 'I': -294.7958443 + SOC['I'] }, # note that all atom corrections but S are fitted, the correction for S is calculated - 'ccsd(t)-f12/aug-cc-pvdz': { + "LevelOfTheory(method='ccsd(t)f12',basis='augccpvdz',software='molpro')": { 'H': -0.499459066131 + SOC['H'], 'N': -54.524279516472 + SOC['N'], 'O': -74.992097308083 + SOC['O'], 'C': -37.786694171716 + SOC['C'], 'S': -397.648733842400 + SOC['S'] }, - 'ccsd(t)-f12/aug-cc-pvtz': { + "LevelOfTheory(method='ccsd(t)f12',basis='augccpvtz',software='molpro')": { 'H': -0.499844820798 + SOC['H'], 'N': -54.527419359906 + SOC['N'], 'O': -75.000001429806 + SOC['O'], 'C': -37.788504810868 + SOC['C'], 'S': -397.666903000231 + SOC['S'] }, - 'ccsd(t)-f12/aug-cc-pvqz': { + "LevelOfTheory(method='ccsd(t)f12',basis='augccpvqz',software='molpro')": { 'H': -0.499949526073 + SOC['H'], 'N': -54.529569719016 + SOC['N'], 'O': -75.004026586610 + SOC['O'], 'C': -37.789387892348 + SOC['C'], 'S': -397.671214204994 + SOC['S'] }, - 'b-ccsd(t)-f12/cc-pvdz-f12': { + "LevelOfTheory(method='ccsd(t)f12b',basis='ccpvdzf12',software='molpro')": { 'H': -0.499811124128 + SOC['H'], 'N': -54.523269942190 + SOC['N'], 'O': -74.990725918500 + SOC['O'], 'C': -37.785409916465 + SOC['C'], 'S': -397.658155086033 + SOC['S'] }, - 'b-ccsd(t)-f12/cc-pvtz-f12': { + "LevelOfTheory(method='ccsd(t)f12b',basis='ccpvtzf12',software='molpro')": { 'H': -0.499946213243 + SOC['H'], 'N': -54.528135889213 + SOC['N'], 'O': -75.001094055506 + SOC['O'], 'C': -37.788233578503 + SOC['C'], 'S': -397.671745425929 + SOC['S'] }, - 'b-ccsd(t)-f12/cc-pvqz-f12': { + "LevelOfTheory(method='ccsd(t)f12b',basis='ccpvqzf12',software='molpro')": { 'H': -0.499994558325 + SOC['H'], 'N': -54.529425753163 + SOC['N'], 'O': -75.003820485005 + SOC['O'], 'C': -37.789006506290 + SOC['C'], 'S': -397.674145126931 + SOC['S'] }, - 'b-ccsd(t)-f12/cc-pcvdz-f12': { + "LevelOfTheory(method='ccsd(t)f12b',basis='ccpcvdzf12',software='molpro')": { 'H': -0.499811124128 + SOC['H'], 'N': -54.578602780288 + SOC['N'], 'O': -75.048064317367 + SOC['O'], 'C': -37.837592033417 + SOC['C'] }, - 'b-ccsd(t)-f12/cc-pcvtz-f12': { + "LevelOfTheory(method='ccsd(t)f12b',basis='ccpcvtzf12',software='molpro')": { 'H': -0.499946213243 + SOC['H'], 'N': -54.586402551258 + SOC['N'], 'O': -75.062767632757 + SOC['O'], 'C': -37.842729156944 + SOC['C'] }, - 'b-ccsd(t)-f12/cc-pcvqz-f12': { + "LevelOfTheory(method='ccsd(t)f12b',basis='ccpcvqzf12',software='molpro')": { 'H': -0.49999456 + SOC['H'], 'N': -54.587781507581 + SOC['N'], 'O': -75.065397706471 + SOC['O'], 'C': -37.843634971592 + SOC['C'] }, - 'b-ccsd(t)-f12/aug-cc-pvdz': { + "LevelOfTheory(method='ccsd(t)f12b',basis='augccpvdz',software='molpro')": { 'H': -0.499459066131 + SOC['H'], 'N': -54.520475581942 + SOC['N'], 'O': -74.986992215049 + SOC['O'], 'C': -37.783294495799 + SOC['C'] }, - 'b-ccsd(t)-f12/aug-cc-pvtz': { + "LevelOfTheory(method='ccsd(t)f12b',basis='augccpvtz',software='molpro')": { 'H': -0.499844820798 + SOC['H'], 'N': -54.524927371700 + SOC['N'], 'O': -74.996328829705 + SOC['O'], 'C': -37.786320700792 + SOC['C'] }, - 'b-ccsd(t)-f12/aug-cc-pvqz': { + "LevelOfTheory(method='ccsd(t)f12b',basis='augccpvqz',software='molpro')": { 'H': -0.499949526073 + SOC['H'], 'N': -54.528189769291 + SOC['N'], 'O': -75.001879610563 + SOC['O'], 'C': -37.788165047059 + SOC['C'] }, - 'mp2_rmp2_pvdz': { + "LevelOfTheory(method='mp2',basis='ccpvdz')": { 'H': -0.49927840 + SOC['H'], 'N': -54.46141996 + SOC['N'], 'O': -74.89408254 + SOC['O'], 'C': -37.73792713 + SOC['C'] }, - 'mp2_rmp2_pvtz': { + "LevelOfTheory(method='mp2',basis='ccpvtz')": { 'H': -0.49980981 + SOC['H'], 'N': -54.49615972 + SOC['N'], 'O': -74.95506980 + SOC['O'], 'C': -37.75833104 + SOC['C'] }, - 'mp2_rmp2_pvqz': { + "LevelOfTheory(method='mp2',basis='ccpvqz')": { 'H': -0.49994557 + SOC['H'], 'N': -54.50715868 + SOC['N'], 'O': -74.97515364 + SOC['O'], 'C': -37.76533215 + SOC['C'] }, - 'ccsd-f12/cc-pvdz-f12': { + "LevelOfTheory(method='ccsdf12',basis='ccpvdzf12',software='molpro')": { 'H': -0.499811124128 + SOC['H'], 'N': -54.524325513811 + SOC['N'], 'O': -74.992326577897 + SOC['O'], 'C': -37.786213495943 + SOC['C'] }, - 'ccsd(t)-f12/cc-pvdz-f12_noscale': { + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12_noscale',software='molpro')": { 'H': -0.499811124128 + SOC['H'], 'N': -54.526026290887 + SOC['N'], 'O': -74.994751897699 + SOC['O'], 'C': -37.787881871511 + SOC['C'] }, - 'g03_pbepbe_6-311++g_d_p': { + "LevelOfTheory(method='pbepbe',basis='6311++g(d,p)',software='gaussian')": { 'H': -0.499812273282 + SOC['H'], 'N': -54.5289567564 + SOC['N'], 'O': -75.0033596764 + SOC['O'], 'C': -37.7937388736 + SOC['C'] }, - 'fci/cc-pvdz': { + "LevelOfTheory(method='fci',basis='ccpvdz')": { 'C': -37.789527 + SOC['C'] }, - 'fci/cc-pvtz': { + "LevelOfTheory(method='fci',basis='ccpvtz')": { 'C': -37.781266669684 + SOC['C'] }, - 'fci/cc-pvqz': { + "LevelOfTheory(method='fci',basis='ccpvqz')": { 'C': -37.787052110598 + SOC['C'] }, # 'bmk/cbsb7' and 'bmk/6-311g(2d,d,p)' have the same corrections - 'bmk/cbsb7': { + "LevelOfTheory(method='bmk',basis='cbsb7',software='gaussian')": { 'H': -0.498618853119 + SOC['H'], 'N': -54.5697851544 + SOC['N'], 'O': -75.0515210278 + SOC['O'], 'C': -37.8287310027 + SOC['C'], 'P': -341.167615941 + SOC['P'], 'S': -398.001619915 + SOC['S'] }, - 'bmk/6-311g(2d,d,p)': { + "LevelOfTheory(method='bmk',basis='6311g(2d,d,p)',software='gaussian')": { 'H': -0.498618853119 + SOC['H'], 'N': -54.5697851544 + SOC['N'], 'O': -75.0515210278 + SOC['O'], 'C': -37.8287310027 + SOC['C'], 'P': -341.167615941 + SOC['P'], 'S': -398.001619915 + SOC['S'] }, # Fitted to small molecules - 'b3lyp/6-31g(d,p)': { + "LevelOfTheory(method='b3lyp',basis='631g(d,p)',software='gaussian')": { 'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242 }, # Calculated atomic energies - 'b3lyp/6-311+g(3df,2p)': { + "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2p)',software='gaussian')": { 'H': -0.502155915123 + SOC['H'], 'C': -37.8574709934 + SOC['C'], 'N': -54.6007233609 + SOC['N'], 'O': -75.0909131284 + SOC['O'], 'P': -341.281730319 + SOC['P'], 'S': -398.134489850 + SOC['S'] }, - 'wb97x-d/aug-cc-pvtz': { + "LevelOfTheory(method='wb97xd',basis='augccpvtz',software='gaussian')": { 'H': -0.502803 + SOC['H'], 'N': -54.585652 + SOC['N'], 'O': -75.068286 + SOC['O'], 'C': -37.842014 + SOC['C'] }, # Calculated atomic energies (unfitted) - 'MRCI+Davidson/aug-cc-pV(T+d)Z': { + "LevelOfTheory(method='mrci+davidson',basis='augccpv(t+d)z',software='molpro')": { 'H': -0.49982118 + SOC['H'], 'C': -37.78321274 + SOC['C'], 'N': -54.51729444 + SOC['N'], 'O': -74.97847534 + SOC['O'], 'S': -397.6571654 + SOC['S'] }, @@ -341,7 +341,7 @@ # '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') - 'ccsd(t)-f12/cc-pvdz-f12': { + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')": { 'C-H': -0.46, 'C-C': -0.68, 'C=C': -1.90, 'C#C': -3.13, 'O-H': -0.51, 'C-O': -0.23, 'C=O': -0.69, 'O-O': -0.02, 'C-N': -0.67, 'C=N': -1.46, 'C#N': -2.79, 'N-O': 0.74, 'N_O': -0.23, 'N=O': -0.51, @@ -350,7 +350,7 @@ 'O=S=O': 1.95 }, - 'ccsd(t)-f12/cc-pvtz-f12': { + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')": { 'C-H': -0.09, 'C-C': -0.27, 'C=C': -1.03, 'C#C': -1.79, 'O-H': -0.06, 'C-O': 0.14, 'C=O': -0.19, 'O-O': 0.16, 'C-N': -0.18, 'C=N': -0.41, 'C#N': -1.41, 'N-O': 0.87, 'N_O': -0.09, 'N=O': -0.23, @@ -359,14 +359,14 @@ 'O=S=O': 0.27 }, - 'ccsd(t)-f12/cc-pvqz-f12': { + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvqzf12',software='molpro')": { 'C-H': -0.08, 'C-C': -0.26, 'C=C': -1.01, 'C#C': -1.66, 'O-H': 0.07, 'C-O': 0.25, 'C=O': -0.03, 'O-O': 0.26, 'C-N': -0.20, 'C=N': -0.30, 'C#N': -1.33, 'N-O': 1.01, 'N_O': -0.03, 'N=O': -0.26, 'N-H': 0.06, 'N-N': -0.23, 'N=N': -0.37, 'N#N': -0.64 }, - 'cbs-qb3': { + "LevelOfTheory(method='cbsqb3',software='gaussian')": { 'C-H': -0.11, 'C-C': -0.30, 'C=C': -0.08, 'C#C': -0.64, 'O-H': 0.02, 'C-O': 0.33, 'C=O': 0.55, # Table IX: Petersson GA (1998) J. of Chemical Physics, DOI: 10.1063/1.477794 'N-H': -0.42, 'C-N': -0.13, 'C#N': -0.89, 'C-F': 0.55, 'C-Cl': 1.29, 'S-H': 0.0, 'C-S': 0.43, @@ -376,7 +376,7 @@ 'N#N': -2.0, 'O=O': -0.2, 'H-H': 1.1, # Unknown source }, - 'cbs-qb3-paraskevas': { + "LevelOfTheory(method='cbsqb3paraskevas',software='gaussian')": { # NOTE: The Paraskevas corrections are inaccurate for non-oxygenated hydrocarbons, # and may do poorly in combination with the Petersson corrections 'C-C': -0.495, 'C-H': -0.045, 'C=C': -0.825, 'C-O': 0.378, 'C=O': 0.743, 'O-H': -0.423, @@ -389,22 +389,22 @@ }, # Identical corrections for 'b3lyp/cbsb7', 'b3lyp/6-311g(2d,d,p)', 'b3lyp/6-311+g(3df,2p)', 'b3lyp/6-31g(d,p)' - 'b3lyp/cbsb7': { + "LevelOfTheory(method='b3lyp',basis='cbsb7',software='gaussian')": { 'C-H': 0.25, 'C-C': -1.89, 'C=C': -0.40, 'C#C': -1.50, 'O-H': -1.09, 'C-O': -1.18, 'C=O': -0.01, 'N-H': 1.36, 'C-N': -0.44, 'C#N': 0.22, 'C-S': -2.35, 'O=S': -5.19, 'S-H': -0.52, }, - 'b3lyp/6-311g(2d,d,p)': { + "LevelOfTheory(method='b3lyp',basis='6311g(2d,d,p)',software='gaussian')": { 'C-H': 0.25, 'C-C': -1.89, 'C=C': -0.40, 'C#C': -1.50, 'O-H': -1.09, 'C-O': -1.18, 'C=O': -0.01, 'N-H': 1.36, 'C-N': -0.44, 'C#N': 0.22, 'C-S': -2.35, 'O=S': -5.19, 'S-H': -0.52, }, - 'b3lyp/6-311+g(3df,2p)': { + "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2p)',software='gaussian')": { 'C-H': 0.25, 'C-C': -1.89, 'C=C': -0.40, 'C#C': -1.50, 'O-H': -1.09, 'C-O': -1.18, 'C=O': -0.01, 'N-H': 1.36, 'C-N': -0.44, 'C#N': 0.22, 'C-S': -2.35, 'O=S': -5.19, 'S-H': -0.52, }, - 'b3lyp/6-31g(d,p)': { + "LevelOfTheory(method='b3lyp',basis='631g(d,p)',software='gaussian')": { 'C-H': 0.25, 'C-C': -1.89, 'C=C': -0.40, 'C#C': -1.50, 'O-H': -1.09, 'C-O': -1.18, 'C=O': -0.01, 'N-H': 1.36, 'C-N': -0.44, 'C#N': 0.22, 'C-S': -2.35, 'O=S': -5.19, 'S-H': -0.52, @@ -426,55 +426,55 @@ # [4] Calculated as described in 10.1021/ct100326h # [5] J.A. Montgomery, M.J. Frisch, J. Chem. Phys. 1999, 110, 2822–2827, DOI: 10.1063/1.477924 -freq_dict = {'hf/sto-3g': 0.817, # [2] - 'hf/6-31g': 0.903, # [2] - 'hf/6-31g(d)': 0.899, # [2] - 'hf/6-31g(d,p)': 0.903, # [2] - 'hf/6-31g+(d,p)': 0.904, # [2] - 'hf/6-31+g(d,p)': 0.915 * 1.014, # [1] Table 7 - 'pm3': 0.940 * 1.014, # [1] Table 7, the 0.940 value is the ZPE scale factor - 'pm6': 1.078 * 1.014, # [1] Table 7, the 1.078 value is the ZPE scale factor - 'b3lyp/6-31g(d,p)': 0.961, # [2] - 'b3lyp/6-311g(d,p)': 0.967, # [2] - 'b3lyp/6-311+g(3df,2p)': 0.967, # [2] - 'b3lyp/6-311+g(3df,2pd)': 0.970, # [2] - 'm06-2x/6-31g(d,p)': 0.952, # [2] - 'm06-2x/6-31+g(d,p)': 0.979, # [3] - 'm06-2x/6-311+g(d,p)': 0.983, # [3] - 'm06-2x/6-311++g(d,p)': 0.983, # [3] - 'm06-2x/cc-pvtz': 0.955, # [2] - 'm06-2x/aug-cc-pvdz': 0.993, # [3] - 'm06-2x/aug-cc-pvtz': 0.985, # [1] Table 3, [3] - 'm06-2x/def2-tzvp': 0.984, # [3] - 'm06-2x/def2-qzvp': 0.983, # [3] - 'm06-2x/def2-tzvpp': 0.983, # [1] Table 3, [3] - 'm08so/mg3s*': 0.995, # [1] Table 3, taken as 'M08-SO/MG3S' - 'wb97x-d/aug-cc-pvtz': 0.988, # [3], taken as 'ωB97X-D/maug-cc-pVTZ' - 'wb97xd/6-311++g(d,p)': 0.988, # [4] - 'wb97xd/def2tzvp': 0.988, # [4] - 'wb97xd/def2svp': 0.986, # [4] - 'wb97m-v/def2-tzvpd': 1.002, # [4] - 'apfd/def2tzvp': 0.993, # [4] - 'apfd/def2tzvpp': 0.992, # [4] - 'mp2_rmp2_pvdz': 0.953, # [2], taken as 'MP2/cc-pVDZ' - 'mp2_rmp2_pvtz': 0.950, # [2], taken as 'MP2/cc-pVTZ' - 'mp2_rmp2_pvqz': 0.962, # [2], taken as 'MP2/cc-pVQZ' - 'cbs-qb3': 0.99 * 1.014, # [5], the 0.99 value is the ZPE scale factor of CBS-QB3 - 'cbs-qb3-paraskevas': 0.99 * 1.014, # [5], the 0.99 value is the ZPE scale factor of CBS-QB3 - 'ccsd-f12/cc-pvdz-f12': 0.947, # [2], taken as 'CCSD/cc-pVDZ' - 'ccsd(t)/cc-pvdz': 0.979, # [2] - 'ccsd(t)/cc-pvtz': 0.975, # [2] - 'ccsd(t)/cc-pvqz': 0.970, # [2] - 'ccsd(t)/aug-cc-pvdz': 0.963, # [2] - 'ccsd(t)/aug-cc-pvtz': 1.001, # [3] - 'ccsd(t)/aug-cc-pvqz': 0.975, # [2] - 'ccsd(t)/cc-pv(t+d)z': 0.965, # [2] - 'ccsd(t)-f12/cc-pvdz-f12': 0.997, # [3], taken as 'CCSD(T)-F12a/cc-pVDZ-F12' - 'ccsd(t)-f12/cc-pvtz-f12': 0.998, # [3], taken as 'CCSD(T)-F12a/cc-pVTZ-F12' - 'ccsd(t)-f12/cc-pvqz-f12': 0.998, # [3], taken as 'CCSD(T)-F12b/VQZF12//CCSD(T)-F12a/TZF' - 'ccsd(t)-f12/cc-pcvdz-f12': 0.997, # [3], taken as 'CCSD(T)-F12a/cc-pVDZ-F12' - 'ccsd(t)-f12/cc-pcvtz-f12': 0.998, # [3], taken as 'CCSD(T)-F12a/cc-pVTZ-F12' - 'ccsd(t)-f12/aug-cc-pvdz': 0.997, # [3], taken as 'CCSD(T)/cc-pVDZ' - 'ccsd(t)-f12/aug-cc-pvtz': 0.998, # [3], taken as CCSD(T)-F12a/cc-pVTZ-F12 - 'ccsd(t)-f12/aug-cc-pvqz': 0.998, # [3], taken as 'CCSD(T)-F12b/VQZF12//CCSD(T)-F12a/TZF' +freq_dict = {"LevelOfTheory(method='hf',basis='sto3g')": 0.817, # [2] + "LevelOfTheory(method='hf',basis='631g')": 0.903, # [2] + "LevelOfTheory(method='hf',basis='631g(d)')": 0.899, # [2] + "LevelOfTheory(method='hf',basis='631g(d,p)')": 0.903, # [2] + "LevelOfTheory(method='hf',basis='631g+(d,p)')": 0.904, # [2] + "LevelOfTheory(method='hf',basis='631+g(d,p)')": 0.915 * 1.014, # [1] Table 7 + "LevelOfTheory(method='pm3')": 0.940 * 1.014, # [1] Table 7, the 0.940 value is the ZPE scale factor + "LevelOfTheory(method='pm6')": 1.078 * 1.014, # [1] Table 7, the 1.078 value is the ZPE scale factor + "LevelOfTheory(method='b3lyp',basis='631g(d,p)')": 0.961, # [2] + "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='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] + "LevelOfTheory(method='m062x',basis='6311++g(d,p)')": 0.983, # [3] + "LevelOfTheory(method='m062x',basis='ccpvtz')": 0.955, # [2] + "LevelOfTheory(method='m062x',basis='augccpvdz')": 0.993, # [3] + "LevelOfTheory(method='m062x',basis='augccpvtz')": 0.985, # [1] Table 3, [3] + "LevelOfTheory(method='m062x',basis='def2tzvp')": 0.984, # [3] + "LevelOfTheory(method='m062x',basis='def2qzvp')": 0.983, # [3] + "LevelOfTheory(method='m062x',basis='def2tzvpp')": 0.983, # [1] Table 3, [3] + "LevelOfTheory(method='m08so',basis='mg3s*')": 0.995, # [1] Table 3, taken as 'M08-SO/MG3S' + "LevelOfTheory(method='wb97xd',basis='augccpvtz',software='gaussian')": 0.988, # [3], taken as 'ωB97X-D/maug-cc-pVTZ' + "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='def2tzvpd')": 1.002, # [4] + "LevelOfTheory(method='apfd',basis='def2tzvp')": 0.993, # [4] + "LevelOfTheory(method='apfd',basis='def2tzvpp')": 0.992, # [4] + "LevelOfTheory(method='mp2',basis='ccpvdz')": 0.953, # [2] + "LevelOfTheory(method='mp2',basis='ccpvtz')": 0.950, # [2] + "LevelOfTheory(method='mp2',basis='ccpvqz')": 0.962, # [2] + "LevelOfTheory(method='cbsqb3')": 0.99 * 1.014, # [5], the 0.99 value is the ZPE scale factor of CBS-QB3 + "LevelOfTheory(method='cbsqb3paraskevas')": 0.99 * 1.014, # [5], the 0.99 value is the ZPE scale factor of CBS-QB3 + "LevelOfTheory(method='ccsdf12',basis='ccpvdzf12')": 0.947, # [2], taken as 'CCSD/cc-pVDZ' + "LevelOfTheory(method='ccsd(t)',basis='ccpvdz')": 0.979, # [2] + "LevelOfTheory(method='ccsd(t)',basis='ccpvtz')": 0.975, # [2] + "LevelOfTheory(method='ccsd(t)',basis='ccpvqz')": 0.970, # [2] + "LevelOfTheory(method='ccsd(t)',basis='augccpvdz')": 0.963, # [2] + "LevelOfTheory(method='ccsd(t)',basis='augccpvtz')": 1.001, # [3] + "LevelOfTheory(method='ccsd(t)',basis='augccpvqz')": 0.975, # [2] + "LevelOfTheory(method='ccsd(t)',basis='ccpv(t+d)z')": 0.965, # [2] + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12')": 0.997, # [3], taken as 'CCSD(T)-F12a/cc-pVDZ-F12' + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12')": 0.998, # [3], taken as 'CCSD(T)-F12a/cc-pVTZ-F12' + "LevelOfTheory(method='ccsd(t)f12',basis='ccpvqzf12',)": 0.998, # [3], taken as 'CCSD(T)-F12b/VQZF12//CCSD(T)-F12a/TZF' + "LevelOfTheory(method='ccsd(t)f12',basis='ccpcvdzf12')": 0.997, # [3], taken as 'CCSD(T)-F12a/cc-pVDZ-F12' + "LevelOfTheory(method='ccsd(t)f12',basis='ccpcvtzf12')": 0.998, # [3], taken as 'CCSD(T)-F12a/cc-pVTZ-F12' + "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' } From 28c6e48d5baf000c90b3de8fd3140ef60952f25f Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Tue, 19 May 2020 17:17:56 -0400 Subject: [PATCH 3/3] Add level of theory constraints file Contains list of methods that require the software attribute of LevelOfTheory objects to be set. --- input/quantum_corrections/lot_constraints.yml | 6 ++++++ 1 file changed, 6 insertions(+) create mode 100644 input/quantum_corrections/lot_constraints.yml diff --git a/input/quantum_corrections/lot_constraints.yml b/input/quantum_corrections/lot_constraints.yml new file mode 100644 index 0000000000..1752d82a3c --- /dev/null +++ b/input/quantum_corrections/lot_constraints.yml @@ -0,0 +1,6 @@ +# [1]: Dispersion model in Q-Chem and Gaussian are different +METHODS_THAT_REQUIRE_SOFTWARE: + - B97-D, # [1] + - B97-D3 # [1] + - wB97X-D # [1] + - wB97X-D3 # [1]