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add new Reference species involving Li from CCCBDB
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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@@ -0,0 +1,114 @@ | ||
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]' |
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@@ -0,0 +1,74 @@ | ||
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' |
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@@ -0,0 +1,108 @@ | ||
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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