Add B3LYP-D3BJ/def2-TZVP enthalpies

ReactionMechanismGenerator · May 25, 2020 · a8d6f3d · a8d6f3d
1 parent 71cfbd4
commit a8d6f3d
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Showing 418 changed files with 23,775 additions and 152 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:
+  LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'):
+    class: CalculatedDataEntry
+    thermo_data:
+      H298:
+        class: ScalarQuantity
+        units: kcal/mol
+        value: 44.21834966137405
+      class: ThermoData
+    xyz_dict:
+      coords:
+        class: np_array
+        object:
+        - - 1.177801
+          - -0.661835
+          - 0.0
+        - - 0.588271
+          - 0.188147
+          - 0.0
+        - - -0.588271
+          - -0.188147
+          - 0.0
+        - - -1.177801
+          - 0.661835
+          - 0.0
+      isotopes:
+      - 1
+      - 14
+      - 14
+      - 1
+      symbols:
+      - H
+      - N
+      - N
+      - H
   LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'):
     class: CalculatedDataEntry
     thermo_data:
@@ -45,7 +79,7 @@ calculated_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 45.014065302533155
+        value: 45.01406530253314
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml
@@ -11,13 +11,72 @@ adjacency_list: |
   8 H u0 p0 c0 {3,S}
   9 H u0 p0 c0 {3,S}
 calculated_data:
+  LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'):
+    class: CalculatedDataEntry
+    thermo_data:
+      H298:
+        class: ScalarQuantity
+        units: kcal/mol
+        value: 34.20465993775791
+      class: ThermoData
+    xyz_dict:
+      coords:
+        class: np_array
+        object:
+        - - 1.187706
+          - -0.186615
+          - -0.032897
+        - - -0.094797
+          - 0.468817
+          - 0.123863
+        - - -1.253113
+          - -0.255177
+          - -0.086696
+        - - 1.377634
+          - -0.515186
+          - -1.063466
+        - - 1.221887
+          - -1.066614
+          - 0.612386
+        - - 1.98599
+          - 0.488633
+          - 0.274839
+        - - -0.11911
+          - 1.415229
+          - -0.224126
+        - - -2.184773
+          - 0.290481
+          - -0.055907
+        - - -1.241099
+          - -1.291102
+          - 0.222764
+      isotopes:
+      - 12
+      - 14
+      - 12
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      symbols:
+      - C
+      - N
+      - C
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
   LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'):
     class: CalculatedDataEntry
     thermo_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: 34.29331097114429
+        value: 34.29331097114427
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml
@@ -20,13 +20,122 @@ adjacency_list: |
   18 H u0 p0 c0 {7,S}
   19 H u0 p0 c0 {7,S}
 calculated_data:
+  LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'):
+    class: CalculatedDataEntry
+    thermo_data:
+      H298:
+        class: ScalarQuantity
+        units: kcal/mol
+        value: 3.0786573979963348
+      class: ThermoData
+    xyz_dict:
+      coords:
+        class: np_array
+        object:
+        - - 2.600757
+          - -0.523823
+          - -0.004575
+        - - 1.283834
+          - 0.648459
+          - 0.408631
+        - - 0.001276
+          - 0.157176
+          - -0.803664
+        - - -1.209617
+          - 1.083988
+          - -0.631271
+        - - -2.047301
+          - 0.459427
+          - 0.507531
+        - - -1.57191
+          - -1.01162
+          - 0.630961
+        - - -0.594924
+          - -1.227885
+          - -0.535829
+        - - 2.879801
+          - -0.439175
+          - -1.055499
+        - - 2.314917
+          - -1.551247
+          - 0.217696
+        - - 3.461038
+          - -0.260861
+          - 0.609416
+        - - 0.445677
+          - 0.238137
+          - -1.796746
+        - - -1.776
+          - 1.078549
+          - -1.565477
+        - - -0.923354
+          - 2.117361
+          - -0.434935
+        - - -3.112969
+          - 0.52468
+          - 0.287043
+        - - -1.883967
+          - 0.992692
+          - 1.443601
+        - - -2.399561
+          - -1.720385
+          - 0.600648
+        - - -1.054635
+          - -1.158997
+          - 1.578434
+        - - -1.137344
+          - -1.542
+          - -1.433657
+        - - 0.153382
+          - -1.993021
+          - -0.331116
+      isotopes:
+      - 12
+      - 32
+      - 12
+      - 12
+      - 12
+      - 12
+      - 12
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      symbols:
+      - C
+      - S
+      - C
+      - C
+      - C
+      - C
+      - C
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
   LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'):
     class: CalculatedDataEntry
     thermo_data:
       H298:
         class: ScalarQuantity
         units: kcal/mol
-        value: -15.208548253922288
+        value: -15.208548253922284
       class: ThermoData
     xyz_dict:
       coords:

diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml
@@ -13,6 +13,80 @@ adjacency_list: |
   11 H u0 p0 c0 {4,S}
   12 H u0 p0 c0 {4,S}
 calculated_data:
+  LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'):
+    class: CalculatedDataEntry
+    thermo_data:
+      H298:
+        class: ScalarQuantity
+        units: kcal/mol
+        value: -8.08733608223085
+      class: ThermoData
+    xyz_dict:
+      coords:
+        class: np_array
+        object:
+        - - 1.825205
+          - -0.551782
+          - 0.26009
+        - - 0.947784
+          - 0.438829
+          - -0.492493
+        - - -0.713349
+          - 0.679335
+          - 0.213614
+        - - -1.460675
+          - -0.933862
+          - -0.138697
+        - - 1.942783
+          - -0.251474
+          - 1.301698
+        - - 2.816124
+          - -0.607806
+          - -0.197962
+        - - 1.398719
+          - -1.555544
+          - 0.244493
+        - - 0.838319
+          - 0.151149
+          - -1.540637
+        - - 1.393942
+          - 1.4346
+          - -0.477965
+        - - -1.428137
+          - -1.151364
+          - -1.206987
+        - - -0.976964
+          - -1.736396
+          - 0.416472
+        - - -2.501754
+          - -0.872277
+          - 0.175015
+      isotopes:
+      - 12
+      - 12
+      - 32
+      - 12
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      - 1
+      symbols:
+      - C
+      - C
+      - S
+      - C
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
+      - H
   LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'):
     class: CalculatedDataEntry
     thermo_data: