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Colin Grambow
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Add B3LYP-D3BJ/def2-TZVP enthalpies
1 parent 71cfbd4 commit a8d6f3d

418 files changed

Lines changed: 23775 additions & 152 deletions

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‎input/reference_sets/main/(E)-Diazene.yml‎

Lines changed: 35 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -5,6 +5,40 @@ adjacency_list: |
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {2,S}
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calculated_data:
8+
LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'):
9+
class: CalculatedDataEntry
10+
thermo_data:
11+
H298:
12+
class: ScalarQuantity
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units: kcal/mol
14+
value: 44.21834966137405
15+
class: ThermoData
16+
xyz_dict:
17+
coords:
18+
class: np_array
19+
object:
20+
- - 1.177801
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- 0.0
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isotopes:
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- 1
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- 14
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- 14
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- 1
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symbols:
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- H
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- N
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- N
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- H
842
LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'):
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class: CalculatedDataEntry
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thermo_data:
@@ -45,7 +79,7 @@ calculated_data:
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H298:
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class: ScalarQuantity
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units: kcal/mol
48-
value: 45.014065302533155
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value: 45.01406530253314
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class: ThermoData
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xyz_dict:
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coords:

‎input/reference_sets/main/(Methylamino)methyl.yml‎

Lines changed: 60 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -11,13 +11,72 @@ adjacency_list: |
1111
8 H u0 p0 c0 {3,S}
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9 H u0 p0 c0 {3,S}
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calculated_data:
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LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'):
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class: CalculatedDataEntry
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thermo_data:
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H298:
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class: ScalarQuantity
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units: kcal/mol
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value: 34.20465993775791
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class: ThermoData
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xyz_dict:
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coords:
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class: np_array
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object:
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- 0.468817
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- 0.123863
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- - 1.377634
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- - 1.221887
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- -1.066614
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- 0.612386
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- - 1.98599
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- 0.488633
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- 0.274839
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- - -0.11911
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- 1.415229
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- 0.290481
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- 0.222764
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isotopes:
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- 12
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- 14
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- 1
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- 1
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- 1
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symbols:
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- N
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- C
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- H
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- H
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- H
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- H
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- H
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- H
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LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'):
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class: CalculatedDataEntry
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thermo_data:
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H298:
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class: ScalarQuantity
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units: kcal/mol
20-
value: 34.29331097114429
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value: 34.29331097114427
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class: ThermoData
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xyz_dict:
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coords:

‎input/reference_sets/main/(Methylthio)cyclopentane.yml‎

Lines changed: 110 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -20,13 +20,122 @@ adjacency_list: |
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18 H u0 p0 c0 {7,S}
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19 H u0 p0 c0 {7,S}
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calculated_data:
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LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'):
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class: CalculatedDataEntry
25+
thermo_data:
26+
H298:
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class: ScalarQuantity
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units: kcal/mol
29+
value: 3.0786573979963348
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class: ThermoData
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xyz_dict:
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coords:
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class: np_array
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object:
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- 0.287043
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- - -1.883967
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- 0.992692
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- 1.443601
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- -1.720385
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- 0.600648
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- -1.158997
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- 1.578434
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- - -1.137344
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- -1.542
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- -1.433657
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- - 0.153382
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- -1.993021
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- -0.331116
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isotopes:
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- 12
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- 32
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- 12
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- 12
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- 12
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- 12
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- 12
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- 1
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- 1
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- 1
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- 1
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- 1
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- 1
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- 1
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- 1
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- 1
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- 1
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- 1
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- 1
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symbols:
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- C
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- S
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- C
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- C
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- C
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- C
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- C
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- H
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- H
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- H
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- H
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- H
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- H
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- H
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- H
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- H
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- H
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- H
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- H
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LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'):
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class: CalculatedDataEntry
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thermo_data:
26135
H298:
27136
class: ScalarQuantity
28137
units: kcal/mol
29-
value: -15.208548253922288
138+
value: -15.208548253922284
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class: ThermoData
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xyz_dict:
32141
coords:

‎input/reference_sets/main/(Methylthio)ethane.yml‎

Lines changed: 74 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -13,6 +13,80 @@ adjacency_list: |
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11 H u0 p0 c0 {4,S}
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12 H u0 p0 c0 {4,S}
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calculated_data:
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LevelOfTheory(method='b3lypd3bj',basis='def2tzvp',software='gaussian'):
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class: CalculatedDataEntry
18+
thermo_data:
19+
H298:
20+
class: ScalarQuantity
21+
units: kcal/mol
22+
value: -8.08733608223085
23+
class: ThermoData
24+
xyz_dict:
25+
coords:
26+
class: np_array
27+
object:
28+
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- 0.416472
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- 0.175015
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isotopes:
65+
- 12
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- 12
67+
- 32
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- 12
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- 1
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- 1
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- 1
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- 1
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- 1
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- 1
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- 1
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symbols:
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- C
79+
- C
80+
- S
81+
- C
82+
- H
83+
- H
84+
- H
85+
- H
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- H
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- H
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- H
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- H
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LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'):
1791
class: CalculatedDataEntry
1892
thermo_data:

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