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add new Reference species involving Li from CCCBDB
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this includes the CCCBDB data and the calculations
for wb97x-d3/def2-tzvp and
ccsd(t)f12/ccpvdzf12//wb97x-d3/def2-tzvp

the calculations for ccsd(t)f12/ccpvdzf12//wb97x-d3/def2-tzvp
for Li2O are commented out because while valid they were not
used in the BDE calculation because they create significant disagreement
on the Li-O BDE value with LiOH and the LiOH Li-O bond is more similar to
expected Li-O bonds of interest
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@mjohnson541 @ssun30
mjohnson541 authored and ssun30 committed Sep 19, 2024
1 parent 22788f4 commit 0381920
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114 changes: 114 additions & 0 deletions input/reference_sets/main/Dilithium Oxide.yml
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RMG_version: 3.1.0
adjacency_list: |
1 Li u0 p0 c0 {2,S}
2 O u0 p2 c0 {1,S} {3,S}
3 Li u0 p0 c0 {2,S}
calculated_data:
# ? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))
# : class: CalculatedDataEntry
# thermo_data:
# H298:
# class: ScalarQuantity
# units: kcal/mol
# value: -35.983204118464926
# class: ThermoData
# xyz_dict:
# coords:
# class: np_array
# object:
# - - -0.0
# - -0.0002298
# - 1.61588839
# - - 0.0
# - 0.00017235
# - -3.0e-08
# - - -0.0
# - -0.0002298
# - -1.61588831
# isotopes:
# - 7
# - 16
# - 7
# symbols:
# - Li
# - O
# - Li
LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'):
class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -31.34597418576132
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- -0.0002411
- 1.61588149
- - 0.0
- 0.00016106
- -6.93e-06
- - 0.0
- -0.00024108
- -1.61589521
isotopes:
- 7
- 16
- 7
symbols:
- Li
- O
- Li
charge: 0
class: ReferenceSpecies
datetime: 2021-09-25 15:51
default_xyz_chemistry:
basis: def2tzvp
class: LevelOfTheory
method: wb97xd3
software: qchem
formula: Li2O
inchi: InChI=1/2Li.O/rLi2O/c1-3-2
inchi_key: XZIUWXMPQBQHMC-UHFFFAOYSA-N
index: 429
label: Dilithium Oxide
molecular_weight:
class: ScalarQuantity
units: amu
value: 29.881401626166074
multiplicity: 1
preferred_reference: CCCBDB
reference_data:
CCCBDB:
class: ReferenceDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kJ/mol
value: -166.94
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 0.0
- - 0.0
- 0.0
- 1.606
- - 0.0
- 0.0
- -1.606
isotopes:
- 16
- 7
- 7
symbols:
- O
- Li
- Li
smiles: '[Li]O[Li]'
74 changes: 74 additions & 0 deletions input/reference_sets/main/Lithium Bromine.yml
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RMG_version: 3.1.0
adjacency_list: |
1 Li u0 p0 c0 {2,S}
2 Br u0 p3 c0 {1,S}
calculated_data:
LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'):
class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -36.55107098761214
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 2.01859144
- - 0.0
- 0.0
- -0.17312375
isotopes:
- 7
- 79
symbols:
- Li
- Br
charge: 0
class: ReferenceSpecies
datetime: 2021-09-25 15:51
default_xyz_chemistry:
basis: def2tzvp
class: LevelOfTheory
method: wb97xd3
software: qchem
formula: BrLi
inchi: InChI=1S/BrH.Li/h1H;/q;+1/p-1
inchi_key: AMXOYNBUYSYVKV-UHFFFAOYSA-M
index: 432
label: Lithium Bromine
molecular_weight:
class: ScalarQuantity
units: amu
value: 86.84500475011282
multiplicity: 1
preferred_reference: CCCBDB
reference_data:
CCCBDB:
class: ReferenceDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kJ/mol
value: -153.97
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 0.0
- - 0.0
- 0.0
- 2.1704
isotopes:
- 7
- 79
symbols:
- Li
- Br
smiles: '[Li]Br'
108 changes: 108 additions & 0 deletions input/reference_sets/main/Lithium Chloride.yml
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RMG_version: 3.1.0
adjacency_list: |
1 Li u0 p0 c0 {2,S}
2 Cl u0 p3 c0 {1,S}
calculated_data:
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))
: class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -44.9452605890313
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 1.7276818055
- - 0.0
- 0.0
- -0.3048850245
isotopes:
- 7
- 35
symbols:
- Li
- Cl
LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'):
class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: -45.09770626360069
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 1.7274915
- - 0.0
- 0.0
- -0.30507533
isotopes:
- 7
- 35
symbols:
- Li
- Cl
charge: 0
class: ReferenceSpecies
datetime: 2021-09-25 15:51
default_xyz_chemistry:
basis: def2tzvp
class: LevelOfTheory
method: wb97xd3
software: qchem
formula: ClLi
inchi: InChI=1S/ClH.Li/h1H;/q;+1/p-1
inchi_key: KWGKDLIKAYFUFQ-UHFFFAOYSA-M
index: 431
label: Lithium Chloride
molecular_weight:
class: ScalarQuantity
units: amu
value: 42.39314218081344
multiplicity: 1
preferred_reference: CCCBDB
reference_data:
CCCBDB:
atomization_energy:
class: ScalarQuantity
units: kJ/mol
value: 472.93
class: ReferenceDataEntry
thermo_data:
H298:
class: ScalarQuantity
uncertainty: 12.6
uncertainty_type: +|-
units: kJ/mol
value: -195.72
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - 0.0
- 0.0
- 0.0
- - 0.0
- 0.0
- 2.0207
isotopes:
- 7
- 35
symbols:
- Li
- Cl
zpe:
class: ScalarQuantity
units: kJ/mol
value: 3.8346283324654964
smiles: '[Li]Cl'
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