Add in dlpno-ccsd(T)-f12/cc-pvdz-f12//wb97m-v/def2-tzvpd to reference db

Using TightPNO
ReactionMechanismGenerator · May 8, 2020 · 9e0e4ba · 9e0e4ba
1 parent c6e488d
commit 9e0e4ba
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Showing 407 changed files with 23,501 additions and 42 deletions.
diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml
@@ -5,6 +5,40 @@ adjacency_list: |
   3 H u0 p0 c0 {1,S}
   4 H u0 p0 c0 {2,S}
 calculated_data:
+  dlpno-ccsd(t)-f12/cc-pvdz-f12//wb97m-v/def2-tzvpd:
+    class: CalculatedDataEntry
+    thermo_data:
+      H298:
+        class: ScalarQuantity
+        units: kcal/mol
+        value: 54.64714299335015
+      class: ThermoData
+    xyz_dict:
+      coords:
+        class: np_array
+        object:
+        - - 1.1730442229
+          - -0.6596028169
+          - -0.0
+        - - 0.5865048060999999
+          - 0.18846348249999997
+          - 0.0
+        - - -0.5865048060999999
+          - -0.18846348249999997
+          - 0.0
+        - - -1.1730442229
+          - 0.6596028169
+          - -0.0
+      isotopes:
+      - 1
+      - 14
+      - 14
+      - 1
+      symbols:
+      - H
+      - N
+      - N
+      - H
   wb97m-v/def2-tzvpd:
     class: CalculatedDataEntry
     thermo_data:

diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml
@@ -11,6 +11,65 @@ adjacency_list: |
   8 H u0 p0 c0 {3,S}
   9 H u0 p0 c0 {3,S}
 calculated_data:
+  dlpno-ccsd(t)-f12/cc-pvdz-f12//wb97m-v/def2-tzvpd:
+    class: CalculatedDataEntry
+    thermo_data:
+      H298:
+        class: ScalarQuantity
+        units: kcal/mol
+        value: 46.885146992176985
+      class: ThermoData
+    xyz_dict:
+      coords:
+        class: np_array
+        object:
+        - - 1.1838140816
+          - -0.1872417005
+          - -0.0320270848
+        - - -0.0934385042
+          - 0.4746567349
+          - 0.1276855821
+        - - -1.2477529659
+          - -0.2520396478
+          - -0.075347621
+        - - 1.3625336034
+          - -0.5222112089
+          - -1.0603757763
+        - - 1.2168325627
+          - -1.061499438
+          - 0.6192905411
+        - - 1.9869267232
+          - 0.4846724903
+          - 0.266153164
+        - - -0.11913670859999999
+          - 1.4200348882
+          - -0.21941298179999996
+        - - -2.1826033478
+          - 0.2863363039
+          - -0.0636222346
+        - - -1.2268499981
+          - -1.2942420904
+          - 0.2084164479
+      isotopes:
+      - 12
+      - 14
+      - 12
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      symbols:
+      - C
+      - N
+      - C
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
   wb97m-v/def2-tzvpd:
     class: CalculatedDataEntry
     thermo_data:

diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml
@@ -20,6 +20,115 @@ adjacency_list: |
   18 H u0 p0 c0 {7,S}
   19 H u0 p0 c0 {7,S}
 calculated_data:
+  dlpno-ccsd(t)-f12/cc-pvdz-f12//wb97m-v/def2-tzvpd:
+    class: CalculatedDataEntry
+    thermo_data:
+      H298:
+        class: ScalarQuantity
+        units: kcal/mol
+        value: 5.354462803959652
+      class: ThermoData
+    xyz_dict:
+      coords:
+        class: np_array
+        object:
+        - - 2.5817969765
+          - -0.4925082795
+          - 0.002442184
+        - - 1.2430187210999997
+          - 0.6318056049
+          - 0.43595013529999993
+        - - 0.0041061973
+          - 0.1425400932
+          - -0.8020155328999999
+        - - -1.2117700787
+          - 1.0598821729
+          - -0.6532983666999999
+        - - -1.9982088260999995
+          - 0.4757479042999999
+          - 0.5333083007
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+          - 0.6102942745
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+          - -1.2387203378
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+          - -0.3577191822
+          - -1.0376954669
+        - - 2.3117905356
+          - -1.5330100563999998
+          - 0.1758478173
+        - - 3.4270044453
+          - -0.24376893239999997
+          - 0.641689732
+        - - 0.4687422086
+          - 0.2220611775
+          - -1.7863867722999995
+        - - -1.8024989899
+          - 0.9916202813999999
+          - -1.5701305205
+        - - -0.9378085981
+          - 2.106237852
+          - -0.5160957507
+        - - -3.0719599117
+          - 0.6070869022
+          - 0.3999016723
+        - - -1.7269091554
+          - 0.9892196569
+          - 1.4557255004
+        - - -2.4544799452
+          - -1.6812461135
+          - 0.5213334892
+        - - -1.1228976244
+          - -1.2301033481
+          - 1.5684482299
+        - - -1.119479884
+          - -1.5611070422
+          - -1.4418185142
+        - - 0.1507401891
+          - -1.9999143582
+          - -0.3094882922
+      isotopes:
+      - 12
+      - 32
+      - 12
+      - 12
+      - 12
+      - 12
+      - 12
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      symbols:
+      - C
+      - S
+      - C
+      - C
+      - C
+      - C
+      - C
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
   wb97m-v/def2-tzvpd:
     class: CalculatedDataEntry
     thermo_data:

diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml
@@ -13,6 +13,80 @@ adjacency_list: |
   11 H u0 p0 c0 {4,S}
   12 H u0 p0 c0 {4,S}
 calculated_data:
+  dlpno-ccsd(t)-f12/cc-pvdz-f12//wb97m-v/def2-tzvpd:
+    class: CalculatedDataEntry
+    thermo_data:
+      H298:
+        class: ScalarQuantity
+        units: kcal/mol
+        value: -4.092776125622984
+      class: ThermoData
+    xyz_dict:
+      coords:
+        class: np_array
+        object:
+        - - 1.8112080904
+          - -0.5538418082
+          - 0.2596124159
+        - - 0.9379615325
+          - 0.4392593564
+          - -0.4905406664
+        - - -0.7082575792
+          - 0.6783094368
+          - 0.2193537927
+        - - -1.4407965018
+          - -0.9290274233
+          - -0.1384615736
+        - - 1.9382958816
+          - -0.2475109117
+          - 1.2978688762
+        - - 2.796996313
+          - -0.6223198531
+          - -0.20483399149999998
+        - - 1.3736762081
+          - -1.552454952
+          - 0.2529628127
+        - - 0.8240625648
+          - 0.1510948298
+          - -1.5378002544
+        - - 1.3914591883
+          - 1.4312162405
+          - -0.4803831133
+        - - -1.4028206521999997
+          - -1.1421506994
+          - -1.2068655822
+        - - -0.9560668562999998
+          - -1.7304854499999995
+          - 0.41591730829999995
+        - - -2.483720107
+          - -0.8786809434
+          - 0.16981220539999997
+      isotopes:
+      - 12
+      - 12
+      - 32
+      - 12
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      symbols:
+      - C
+      - C
+      - S
+      - C
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
   wb97m-v/def2-tzvpd:
     class: CalculatedDataEntry
     thermo_data:

diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml
@@ -16,6 +16,95 @@ adjacency_list: |
   14 H u0 p0 c0 {4,S}
   15 H u0 p0 c0 {1,S}
 calculated_data:
+  dlpno-ccsd(t)-f12/cc-pvdz-f12//wb97m-v/def2-tzvpd:
+    class: CalculatedDataEntry
+    thermo_data:
+      H298:
+        class: ScalarQuantity
+        units: kcal/mol
+        value: -53.40241416095632
+      class: ThermoData
+    xyz_dict:
+      coords:
+        class: np_array
+        object:
+        - - -1.7777698530999995
+          - 0.6798566149
+          - -0.0003000975
+        - - -0.4750007067
+          - -0.0309294297
+          - -0.323876803
+        - - -0.4698823181999999
+          - -1.3555231719999996
+          - 0.2110569821
+        - - 0.7287359612
+          - 0.6834089824
+          - 0.263771209
+        - - 2.0521871431
+          - 0.029767658899999994
+          - -0.10961711459999998
+        - - -1.906771242
+          - 0.752032088
+          - 1.0810546458
+        - - -2.6326502573
+          - 0.1391973589
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+          - 0.5697440546
+          - 0.32571936999999995
+        - - 2.0862647498
+          - -0.9997235367
+          - 0.2441000652
+      isotopes:
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+      - 12
+      - 16
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+      - 12
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      symbols:
+      - C
+      - C
+      - O
+      - C
+      - C
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
   wb97m-v/def2-tzvpd:
     class: CalculatedDataEntry
     thermo_data: