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Update reference species for atom energy fitting
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Add experimental atomization energies, geometries, and zero-point
vibrational energies from CCCBDB.
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Colin Grambow committed May 14, 2020
1 parent f973f1d commit e38c936
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Showing 16 changed files with 504 additions and 0 deletions.
38 changes: 38 additions & 0 deletions input/reference_sets/main/Ammonia.yml
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Expand Up @@ -64,5 +64,43 @@ reference_data:
units: kJ/mol
value: -45.557
class: ThermoData
CCCBDB:
atomization_energy:
class: ScalarQuantity
uncertainty: 0.5
uncertainty_type: +|-
units: kJ/mol
value: 1157.9
class: ReferenceDataEntry
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 0.0
- - 0.0
- -0.9377
- -0.3816
- - 0.8121
- 0.4689
- -0.3816
- - -0.8121
- 0.4689
- -0.3816
isotopes:
- 14
- 1
- 1
- 1
symbols:
- N
- H
- H
- H
zpe:
class: ScalarQuantity
units: kJ/mol
value: 86.305
smiles: N
symmetry_number: 3.0
43 changes: 43 additions & 0 deletions input/reference_sets/main/Chloromethane.yml
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Expand Up @@ -70,5 +70,48 @@ reference_data:
units: kJ/mol
value: -82.10000000000007
class: ThermoData
CCCBDB:
atomization_energy:
class: ScalarQuantity
uncertainty: 0.8
uncertainty_type: +|-
units: kJ/mol
value: 1552.9
class: ReferenceDataEntry
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 0.0
- - 0.0
- 0.0
- 1.7810
- - 1.0424
- 0.0
- -0.3901
- - -0.5212
- 0.9027
- -0.3901
- - -0.5212
- -0.9027
- -0.3901
isotopes:
- 12
- 35
- 1
- 1
- 1
symbols:
- C
- Cl
- H
- H
- H
zpe:
class: ScalarQuantity
units: kJ/mol
value: 96.156
smiles: CCl
symmetry_number: 3.0
28 changes: 28 additions & 0 deletions input/reference_sets/main/Dibromine.yml
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Expand Up @@ -52,5 +52,33 @@ reference_data:
units: kJ/mol
value: 30.89
class: ThermoData
CCCBDB:
atomization_energy:
class: ScalarQuantity
uncertainty: 0.3
uncertainty_type: +|-
units: kJ/mol
value: 190.2
class: ReferenceDataEntry
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 1.1405
- - 0.0
- 0.0
- -1.1405
isotopes:
- 79
- 79
symbols:
- Br
- Br
zpe:
class: ScalarQuantity
units: kJ/mol
value: 1.9332
smiles: BrBr
symmetry_number: 2.0
28 changes: 28 additions & 0 deletions input/reference_sets/main/Dichlorine.yml
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Expand Up @@ -50,5 +50,33 @@ reference_data:
units: kJ/mol
value: 0.0
class: ThermoData
CCCBDB:
atomization_energy:
class: ScalarQuantity
uncertainty: 0.0
uncertainty_type: +|-
units: kJ/mol
value: 239.3
class: ReferenceDataEntry
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 0.0
- - 0.0
- 0.0
- 1.9879
isotopes:
- 35
- 35
symbols:
- Cl
- Cl
zpe:
class: ScalarQuantity
units: kJ/mol
value: 3.340240
smiles: '[Cl][Cl]'
symmetry_number: 2.0
28 changes: 28 additions & 0 deletions input/reference_sets/main/Difluorine.yml
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Expand Up @@ -50,5 +50,33 @@ reference_data:
units: kJ/mol
value: 0.0
class: ThermoData
CCCBDB:
atomization_energy:
class: ScalarQuantity
uncertainty: 0.6
uncertainty_type: +|-
units: kJ/mol
value: 154.5
class: ReferenceDataEntry
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 0.0
- - 0.0
- 0.0
- 1.4119
isotopes:
- 19
- 19
symbols:
- F
- F
zpe:
class: ScalarQuantity
units: kJ/mol
value: 5.447936
smiles: FF
symmetry_number: 2.0
26 changes: 26 additions & 0 deletions input/reference_sets/main/Dihydrogen.yml
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Expand Up @@ -50,5 +50,31 @@ reference_data:
units: kJ/mol
value: 0.0
class: ThermoData
CCCBDB:
atomization_energy:
class: ScalarQuantity
units: kJ/mol
value: 432.1
class: ReferenceDataEntry
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 0.0
- - 0.0
- 0.0
- 0.7414
isotopes:
- 1
- 1
symbols:
- H
- H
zpe:
class: ScalarQuantity
units: kJ/mol
value: 26.07031
smiles: '[H][H]'
symmetry_number: 2.0
28 changes: 28 additions & 0 deletions input/reference_sets/main/Dinitrogen.yml
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Expand Up @@ -50,5 +50,33 @@ reference_data:
units: kJ/mol
value: 0.0
class: ThermoData
CCCBDB:
atomization_energy:
class: ScalarQuantity
uncertainty: 0.8
uncertainty_type: +|-
units: kJ/mol
value: 941.6
class: ReferenceDataEntry
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 0.5488
- - 0.0
- 0.0
- -0.5488
isotopes:
- 14
- 14
symbols:
- N
- N
zpe:
class: ScalarQuantity
units: kJ/mol
value: 14.06543
smiles: N#N
symmetry_number: 2.0
28 changes: 28 additions & 0 deletions input/reference_sets/main/Dioxygen.yml
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Expand Up @@ -51,5 +51,33 @@ reference_data:
units: kJ/mol
value: 0.0
class: ThermoData
CCCBDB:
atomization_energy:
class: ScalarQuantity
uncertainty: 0.2
uncertainty_type: +|-
units: kJ/mol
value: 493.7
class: ReferenceDataEntry
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 0.0
- - 0.0
- 0.0
- 1.2075
isotopes:
- 16
- 16
symbols:
- O
- O
zpe:
class: ScalarQuantity
units: kJ/mol
value: 9.419155
smiles: '[O][O]'
symmetry_number: 2.0
28 changes: 28 additions & 0 deletions input/reference_sets/main/Disulfur.yml
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Expand Up @@ -43,6 +43,34 @@ molecular_weight:
value: 64.13000613827143
multiplicity: 3
reference_data:
CCCBDB:
atomization_energy:
class: ScalarQuantity
uncertainty: 0.4
uncertainty_type: +|-
units: kJ/mol
value: 421.6
class: ReferenceDataEntry
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 0.0
- - 0.0
- 0.0
- 1.8892
isotopes:
- 32
- 32
symbols:
- S
- S
zpe:
class: ScalarQuantity
units: kJ/mol
value: 4.33274
NIST Chemistry WebBook:
class: ReferenceDataEntry
thermo_data:
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28 changes: 28 additions & 0 deletions input/reference_sets/main/Hydrogen bromide.yml
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Expand Up @@ -52,5 +52,33 @@ reference_data:
units: kJ/mol
value: -35.57
class: ThermoData
CCCBDB:
atomization_energy:
class: ScalarQuantity
uncertainty: 0.2
uncertainty_type: +|-
units: kJ/mol
value: 362.4
class: ReferenceDataEntry
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 0.0
- - 0.0
- 0.0
- 1.4144
isotopes:
- 79
- 1
symbols:
- Br
- H
zpe:
class: ScalarQuantity
units: kJ/mol
value: 15.72432
smiles: Br
symmetry_number: 1.0
28 changes: 28 additions & 0 deletions input/reference_sets/main/Hydrogen chloride.yml
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Expand Up @@ -52,5 +52,33 @@ reference_data:
units: kJ/mol
value: -92.173
class: ThermoData
CCCBDB:
atomization_energy:
class: ScalarQuantity
uncertainty: 0.1
uncertainty_type: +|-
units: kJ/mol
value: 427.8
class: ReferenceDataEntry
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 0.0
- - 0.0
- 0.0
- 1.2746
isotopes:
- 35
- 1
symbols:
- Cl
- H
zpe:
class: ScalarQuantity
units: kJ/mol
value: 17.75122
smiles: Cl
symmetry_number: 1.0
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