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(E)-Diazene.yml
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242 lines (242 loc) · 5.14 KB
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RMG_version: 3.0.0
adjacency_list: |
1 N u0 p1 c0 {2,D} {3,S}
2 N u0 p1 c0 {1,D} {4,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {2,S}
calculated_data:
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2svp',software='orca'))
: class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 48.53063204620156
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - 1.177336
- -0.662963
- -0.0
- - 0.586289
- 0.190288
- -0.0
- - -0.586289
- -0.190288
- 0.0
- - -1.177336
- 0.662963
- 0.0
isotopes:
- 1
- 14
- 14
- 1
symbols:
- H
- N
- N
- H
? 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: 48.479753141609
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - 1.1738825592
- -0.6578307716
- -0.0
- - 0.5855130041
- 0.1884101303
- -0.0
- - -0.5855130041
- -0.1884101303
- 0.0
- - -1.1738825592
- 0.6578307716
- 0.0
isotopes:
- 1
- 14
- 14
- 1
symbols:
- H
- N
- N
- H
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro'))
: class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 48.14528957063687
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - 1.1738825592
- -0.6578307716
- -0.0
- - 0.5855130041
- 0.1884101303
- -0.0
- - -0.5855130041
- -0.1884101303
- 0.0
- - -1.1738825592
- 0.6578307716
- 0.0
isotopes:
- 1
- 14
- 14
- 1
symbols:
- H
- N
- N
- H
LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'):
class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 39.06896480058277
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - 1.1754789274
- -0.6817704706
- -0.0
- - 0.5961771486
- 0.1920346814
- 0.0
- - -0.5961771486
- -0.1920346814
- -0.0
- - -1.1754789274
- 0.6817704706
- 0.0
isotopes:
- 1
- 14
- 14
- 1
symbols:
- H
- N
- N
- H
LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'):
class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 44.86511081185379
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - 1.1730442229
- -0.6596028169
- -0.0
- - 0.5865048060999999
- 0.18846348249999997
- 0.0
- - -0.5865048060999999
- -0.18846348249999997
- 0.0
- - -1.1730442229
- 0.6596028169
- -0.0
isotopes:
- 1
- 14
- 14
- 1
symbols:
- H
- N
- N
- H
LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'):
class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 45.15878198432827
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - 1.1738825592
- -0.6578307716
- -0.0
- - 0.5855130041
- 0.1884101303
- -0.0
- - -0.5855130041
- -0.1884101303
- 0.0
- - -1.1738825592
- 0.6578307716
- 0.0
isotopes:
- 1
- 14
- 14
- 1
symbols:
- H
- N
- N
- H
charge: 0
class: ReferenceSpecies
datetime: 2020-02-24 11:05
default_xyz_chemistry:
basis: def2tzvpd
class: LevelOfTheory
method: wb97mv
software: qchem
formula: H2N2
inchi: InChI=1S/H2N2/c1-2/h1-2H
inchi_key: RAABOESOVLLHRU-UHFFFAOYSA-N
index: 67
label: (E)-Diazene
molecular_weight:
class: ScalarQuantity
units: amu
value: 30.029663768673323
multiplicity: 1
reference_data:
ATcT:
class: ReferenceDataEntry
thermo_data:
H298:
class: ScalarQuantity
uncertainty: 0.44
uncertainty_type: +|-
units: kJ/mol
value: 199.95000000000013
class: ThermoData
smiles: N=N
symmetry_number: 2.0