Add wb97xd/def2tzvp (Gaussian) model chemistry

ReactionMechanismGenerator · Apr 30, 2020 · d7898e5 · d7898e5
1 parent e5cc9ac
commit d7898e5
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Showing 391 changed files with 22,584 additions and 59 deletions.
diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml
@@ -73,6 +73,40 @@ calculated_data:
       - N
       - N
       - H
+  wb97xd/def2tzvp:
+    class: CalculatedDataEntry
+    thermo_data:
+      H298:
+        class: ScalarQuantity
+        units: kcal/mol
+        value: 50.351790066219124
+      class: ThermoData
+    xyz_dict:
+      coords:
+        class: np_array
+        object:
+        - - 1.173306
+          - -0.659512
+          - 0.0
+        - - 0.585854
+          - 0.18777799999999997
+          - 0.0
+        - - -0.585854
+          - -0.18777799999999997
+          - 0.0
+        - - -1.173306
+          - 0.659512
+          - 0.0
+      isotopes:
+      - 1
+      - 14
+      - 14
+      - 1
+      symbols:
+      - H
+      - N
+      - N
+      - H
 charge: 0
 class: ReferenceSpecies
 datetime: 2020-02-24 11:05

diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml
@@ -129,6 +129,65 @@ calculated_data:
       - H
       - H
       - H
+  wb97xd/def2tzvp:
+    class: CalculatedDataEntry
+    thermo_data:
+      H298:
+        class: ScalarQuantity
+        units: kcal/mol
+        value: 34.691220161699285
+      class: ThermoData
+    xyz_dict:
+      coords:
+        class: np_array
+        object:
+        - - 1.1836589999999996
+          - -0.18572599999999997
+          - -0.033136
+        - - -0.09358099999999998
+          - 0.469927
+          - 0.12128899999999997
+        - - -1.248889
+          - -0.255062
+          - -0.086858
+        - - 1.376637
+          - -0.509004
+          - -1.064061
+        - - 1.213643
+          - -1.068478
+          - 0.6085849999999998
+        - - 1.983178
+          - 0.485065
+          - 0.281338
+        - - -0.11858299999999997
+          - 1.412398
+          - -0.230751
+        - - -2.181597
+          - 0.28983
+          - -0.052716999999999986
+        - - -1.234142
+          - -1.290484
+          - 0.227073
+      isotopes:
+      - 12
+      - 14
+      - 12
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      symbols:
+      - C
+      - N
+      - C
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
 charge: 0
 class: ReferenceSpecies
 datetime: 2020-02-24 11:05

diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml
@@ -238,6 +238,115 @@ calculated_data:
       - H
       - H
       - H
+  wb97xd/def2tzvp:
+    class: CalculatedDataEntry
+    thermo_data:
+      H298:
+        class: ScalarQuantity
+        units: kcal/mol
+        value: -15.735218682188744
+      class: ThermoData
+    xyz_dict:
+      coords:
+        class: np_array
+        object:
+        - - 2.594438
+          - -0.5157
+          - -0.006803
+        - - 1.281163
+          - 0.641505
+          - 0.41193399999999997
+        - - 0.00669
+          - 0.15378099999999997
+          - -0.79309
+        - - -1.204398
+          - 1.077401
+          - -0.629769
+        - - -2.039635
+          - 0.460116
+          - 0.508846
+        - - -1.578363
+          - -1.011624
+          - 0.625342
+        - - -0.59558
+          - -1.227544
+          - -0.532166
+        - - 2.863719
+          - -0.432311
+          - -1.060441
+        - - 2.319532
+          - -1.5451519999999999
+          - 0.221221
+        - - 3.4597739999999995
+          - -0.24614
+          - 0.597285
+        - - 0.451538
+          - 0.233388
+          - -1.7863669999999998
+        - - -1.769344
+          - 1.060933
+          - -1.564771
+        - - -0.923002
+          - 2.113851
+          - -0.441675
+        - - -3.105914
+          - 0.53745
+          - 0.295827
+        - - -1.86432
+          - 0.9895099999999998
+          - 1.445266
+        - - -2.4110529999999994
+          - -1.713627
+          - 0.582199
+        - - -1.071207
+          - -1.170983
+          - 1.5768179999999996
+        - - -1.132879
+          - -1.536417
+          - -1.434464
+        - - 0.147937
+          - -1.996985
+          - -0.324002
+      isotopes:
+      - 12
+      - 32
+      - 12
+      - 12
+      - 12
+      - 12
+      - 12
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      symbols:
+      - C
+      - S
+      - C
+      - C
+      - C
+      - C
+      - C
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
 charge: 0
 class: ReferenceSpecies
 datetime: 2020-02-24 11:05

diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml
@@ -161,6 +161,80 @@ calculated_data:
       - H
       - H
       - H
+  wb97xd/def2tzvp:
+    class: CalculatedDataEntry
+    thermo_data:
+      H298:
+        class: ScalarQuantity
+        units: kcal/mol
+        value: -15.486125560445197
+      class: ThermoData
+    xyz_dict:
+      coords:
+        class: np_array
+        object:
+        - - 1.816314
+          - -0.554335
+          - 0.25576
+        - - 0.94112
+          - 0.439168
+          - -0.491597
+        - - -0.7108839999999997
+          - 0.677558
+          - 0.20638899999999996
+        - - -1.449594
+          - -0.929625
+          - -0.133776
+        - - 1.9297369999999998
+          - -0.262099
+          - 1.3001719999999999
+        - - 2.80812
+          - -0.603892
+          - -0.199498
+        - - 1.391928
+          - -1.5590119999999998
+          - 0.229484
+        - - 0.836632
+          - 0.156069
+          - -1.541507
+        - - 1.391186
+          - 1.43311
+          - -0.472254
+        - - -1.4057659999999996
+          - -1.159688
+          - -1.199104
+        - - -0.972243
+          - -1.726407
+          - 0.435635
+        - - -2.494552
+          - -0.8674389999999998
+          - 0.166938
+      isotopes:
+      - 12
+      - 12
+      - 32
+      - 12
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      symbols:
+      - C
+      - C
+      - S
+      - C
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
 charge: 0
 class: ReferenceSpecies
 datetime: 2020-02-24 11:05

diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml
@@ -194,6 +194,95 @@ calculated_data:
       - H
       - H
       - H
+  wb97xd/def2tzvp:
+    class: CalculatedDataEntry
+    thermo_data:
+      H298:
+        class: ScalarQuantity
+        units: kcal/mol
+        value: -68.66847514429995
+      class: ThermoData
+    xyz_dict:
+      coords:
+        class: np_array
+        object:
+        - - -1.7793419999999995
+          - 0.680455
+          - -0.001445
+        - - -0.47724
+          - -0.03823399999999999
+          - -0.31808699999999995
+        - - -0.478965
+          - -1.355634
+          - 0.21483199999999994
+        - - 0.730157
+          - 0.677598
+          - 0.264561
+        - - 2.056329
+          - 0.032229
+          - -0.111712
+        - - -1.9161239999999997
+          - 0.7538799999999999
+          - 1.07929
+        - - -2.634807
+          - 0.143756
+          - -0.419461
+        - - -1.780515
+          - 1.6873759999999998
+          - -0.4233079999999999
+        - - -0.35435
+          - -0.088923
+          - -1.4104009999999996
+        - - -1.2279089999999997
+          - -1.831966
+          - -0.145444
+        - - 0.618111
+          - 0.699327
+          - 1.352852
+        - - 0.708557
+          - 1.715685
+          - -0.078458
+        - - 2.193559
+          - 0.025338999999999993
+          - -1.1958589999999998
+        - - 2.894025
+          - 0.576264
+          - 0.327251
+        - - 2.096928
+          - -0.999008
+          - 0.23810499999999996
+      isotopes:
+      - 12
+      - 12
+      - 16
+      - 12
+      - 12
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      symbols:
+      - C
+      - C
+      - O
+      - C
+      - C
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
 charge: 0
 class: ReferenceSpecies
 datetime: 2020-02-24 11:05