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New BACs and new data for reference species #421

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21200d8
Add frequency scale factor for B3LYP-D3BJ/def2-TZVP
May 25, 2020
62791d1
Add frequency scale factor for wB97M-V/def2-TZVP
May 27, 2020
a6b7ba9
Update wB97M-V/dev2-TZVPD enthalpies
amarkpayne May 27, 2020
252c845
Add wB97X-D/def2-TZVP calculations
amarkpayne May 27, 2020
7d7912d
Add B3LYP-D3BJ/def2-TZVP calculations
amarkpayne May 27, 2020
a57ecee
Add DLPNO-CCSD(T)/def2-TZVP//wB97X-D/def2-TZVP calculations
amarkpayne May 27, 2020
cd92d56
Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD calculations
amarkpayne May 27, 2020
869a4cc
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD calculations
amarkpayne May 27, 2020
5986faf
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD calculations
May 27, 2020
414056d
Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD calculations
May 27, 2020
c97d45a
Add wB97M-V/def2-TZVP calculations
May 27, 2020
fd4582a
Add wB97M-V/def2-TZVPD BACs
May 25, 2020
ca7a746
Add wB97X-D/def2-TZVP BACs
May 25, 2020
19a5c01
Add B3LYP-D3BJ/def2-TZVP BACs
May 25, 2020
ac82400
Add DLPNO-CCSD(T)/def2-TZVP//wB97X-D/def2-TZVP BACs
May 25, 2020
486d897
Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD BACs
May 25, 2020
5560354
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD BACs
May 25, 2020
be679dd
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD BACs
May 27, 2020
52e629d
Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD BACs
May 27, 2020
c45b890
Add wB97M-V/def2-TZVP BACs
May 27, 2020
c7ffe6c
Update atom enthalpies for H, C, N, O, F, Cl, Br, I with data from ATcT
May 15, 2020
20f7950
Add new fitted atom energies
May 21, 2020
179bf98
Add DLPNO-CCSD(T)/def2-TZVP//wb97xd/def2-SVP BACs
dranasinghe Jun 5, 2020
e98ed6a
add psi4 b3lyp g-31g(d,p)
dranasinghe Sep 10, 2020
2c9a85d
dranasinghe Sep 12, 2020
9f7c98b
Add frequency scale factor for B3LYP-D3BJ/def2-TZVP
May 25, 2020
165bb91
Add frequency scale factor for wB97M-V/def2-TZVP
May 27, 2020
52bb5aa
Update wB97M-V/dev2-TZVPD enthalpies
amarkpayne May 27, 2020
5abb0ef
Add wB97X-D/def2-TZVP calculations
amarkpayne May 27, 2020
280bc89
Add B3LYP-D3BJ/def2-TZVP calculations
amarkpayne May 27, 2020
dba9295
Add DLPNO-CCSD(T)/def2-TZVP//wB97X-D/def2-TZVP calculations
amarkpayne May 27, 2020
4000d3f
Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD calculations
amarkpayne May 27, 2020
bf6445b
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD calculations
amarkpayne May 27, 2020
415245e
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD calculations
May 27, 2020
1e4bdab
Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD calculations
May 27, 2020
b4a204d
Add wB97M-V/def2-TZVP calculations
May 27, 2020
82c8c12
Add wB97M-V/def2-TZVPD BACs
May 25, 2020
268a1d6
Add wB97X-D/def2-TZVP BACs
May 25, 2020
192af5b
Add B3LYP-D3BJ/def2-TZVP BACs
May 25, 2020
e8d99dd
Add DLPNO-CCSD(T)/def2-TZVP//wB97X-D/def2-TZVP BACs
May 25, 2020
d2d6d94
Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD BACs
May 25, 2020
f1133cf
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD BACs
May 25, 2020
623ec3a
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD BACs
May 27, 2020
5c5a98d
Add DLPNO-CCSD(T)-F12/cc-pVTZ-F12//wB97M-V/def2-TZVPD BACs
May 27, 2020
a5eacaa
Add wB97M-V/def2-TZVP BACs
May 27, 2020
aa88e3b
Update atom enthalpies for H, C, N, O, F, Cl, Br, I with data from ATcT
May 15, 2020
8dfb351
Add new fitted atom energies
May 21, 2020
7c652d5
Add DLPNO-CCSD(T)/def2-TZVP//wb97xd/def2-SVP BACs
dranasinghe Jun 5, 2020
56d07ac
add psi4 b3lyp g-31g(d,p)
dranasinghe Sep 10, 2020
e8d01ba
duplicated b3lyp/6-31G atom energies for Orca
dranasinghe Sep 12, 2020
c25fda1
Merge remote-tracking branch 'origin/bacs_and_enthalpies' into bacs_a…
dranasinghe Dec 3, 2020
bb78a96
add freq scaling factors for composite methods
dranasinghe Dec 4, 2020
1f42495
add new atom correction for cbs-qb3
dranasinghe Dec 4, 2020
17ca067
minor update to composite method frequency scaling factors
dranasinghe Dec 5, 2020
545b061
add cbs-qb3 g16 calculation to the database
dranasinghe Dec 5, 2020
894e2e4
add BACs for cbs-qb3 g16
dranasinghe Dec 5, 2020
d5b9e16
Add rocbs-qb3 atom corrections
dranasinghe Dec 5, 2020
cdb0294
add rocbs-qb3 to the database
dranasinghe Dec 5, 2020
afcbd8d
Add BAcs for rocbs-qb3
dranasinghe Dec 5, 2020
b7bba69
add cbs-4m atom corrections
dranasinghe Dec 5, 2020
84c8549
Add cbs-4m to the database
dranasinghe Dec 5, 2020
d13d3ce
Add BACs for cbs-4m
dranasinghe Dec 5, 2020
a0c6fd9
Add g4mp2 atom corrections
dranasinghe Dec 5, 2020
523616d
Add G4 atom corrections
dranasinghe Dec 5, 2020
6ce5b51
Add g4mp2 to the database
dranasinghe Dec 5, 2020
fae5c13
Add g4 to the database
dranasinghe Dec 5, 2020
9c16d4b
add BACs for G4
dranasinghe Dec 5, 2020
cb53e76
Add BACs for g4mp2
dranasinghe Dec 6, 2020
ff4034d
update G4mp2 database
dranasinghe Dec 6, 2020
41eb5b9
AECs including Li for wb97xd3/def2tzvp
mjohnson541 Sep 29, 2021
0cd27ea
AECs including Li for ccsd(t)f12/ccpvdzf12
mjohnson541 Sep 29, 2021
e9decb2
BDEs including Li for wb97xd3/def2tzvp
mjohnson541 Sep 29, 2021
62bea0e
BACs including Li for ccsd(t)f12/ccpvdzf12//wb97xd3/def2tzvp
mjohnson541 Sep 29, 2021
25e3c88
add new Reference species involving Li from CCCBDB
mjohnson541 Sep 29, 2021
d64449e
comments out wb97xd3/def2tzvp data for Li2O
mjohnson541 Sep 29, 2021
724b2cc
changes to reference set calculated data
mjohnson541 Sep 29, 2021
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1,458 changes: 1,439 additions & 19 deletions input/quantum_corrections/data.py
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478 changes: 477 additions & 1 deletion input/reference_sets/main/(E)-Diazene.yml
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474 changes: 473 additions & 1 deletion input/reference_sets/main/(Methylamino)methyl.yml
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1,248 changes: 1,247 additions & 1 deletion input/reference_sets/main/1-Butanethiol.yml
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964 changes: 963 additions & 1 deletion input/reference_sets/main/1-Butene.yml
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898 changes: 897 additions & 1 deletion input/reference_sets/main/1-Butyne.yml
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704 changes: 703 additions & 1 deletion input/reference_sets/main/1-Hydroxyethyl.yml
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1,318 changes: 1,317 additions & 1 deletion input/reference_sets/main/1-Methylcyclopentene.yml
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704 changes: 703 additions & 1 deletion input/reference_sets/main/1-Methylethenyl.yml
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1,458 changes: 1,457 additions & 1 deletion input/reference_sets/main/1-Pentanethiol.yml
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1,458 changes: 1,457 additions & 1 deletion input/reference_sets/main/1-Pentanol.yml
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1,038 changes: 1,037 additions & 1 deletion input/reference_sets/main/1-Propanethiol.yml
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1,038 changes: 1,037 additions & 1 deletion input/reference_sets/main/1-Propanol.yml
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758 changes: 757 additions & 1 deletion input/reference_sets/main/1-Propenyl.yml
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354 changes: 353 additions & 1 deletion input/reference_sets/main/1-Propynyl anion.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -7,13 +7,321 @@ adjacency_list: |
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {1,S}
calculated_data:
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('normalpno',)))
: class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 62.90057920738634
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - -1.1323879161
- -2.2286e-06
- 7.59536e-05
- - 0.3368958907
- 0.0001083235
- -0.0005729442
- - 1.5708231027
- -3.9699e-05
- 0.0002794955
- - -1.5499259914
- -0.1431520351
- 1.0047781031
- - -1.5512140073
- 0.9413769663
- -0.3779083092
- - -1.5508464651
- -0.7986233068
- -0.6255648235
isotopes:
- 12
- 12
- 12
- 1
- 1
- 1
symbols:
- C
- C
- C
- H
- H
- H
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',)))
: class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 65.47915537027896
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - -1.1323879161
- -2.2286e-06
- 7.59536e-05
- - 0.3368958907
- 0.0001083235
- -0.0005729442
- - 1.5708231027
- -3.9699e-05
- 0.0002794955
- - -1.5499259914
- -0.1431520351
- 1.0047781031
- - -1.5512140073
- 0.9413769663
- -0.3779083092
- - -1.5508464651
- -0.7986233068
- -0.6255648235
isotopes:
- 12
- 12
- 12
- 1
- 1
- 1
symbols:
- C
- C
- C
- H
- H
- H
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('normalpno',)))
: class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 63.52296922058937
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - -1.1323879161
- -2.2286e-06
- 7.59536e-05
- - 0.3368958907
- 0.0001083235
- -0.0005729442
- - 1.5708231027
- -3.9699e-05
- 0.0002794955
- - -1.5499259914
- -0.1431520351
- 1.0047781031
- - -1.5512140073
- 0.9413769663
- -0.3779083092
- - -1.5508464651
- -0.7986233068
- -0.6255648235
isotopes:
- 12
- 12
- 12
- 1
- 1
- 1
symbols:
- C
- C
- C
- H
- H
- H
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))
: class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 63.55402410360229
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - -1.1323879161
- -2.2286e-06
- 7.59536e-05
- - 0.3368958907
- 0.0001083235
- -0.0005729442
- - 1.5708231027
- -3.9699e-05
- 0.0002794955
- - -1.5499259914
- -0.1431520351
- 1.0047781031
- - -1.5512140073
- 0.9413769663
- -0.3779083092
- - -1.5508464651
- -0.7986233068
- -0.6255648235
isotopes:
- 12
- 12
- 12
- 1
- 1
- 1
symbols:
- C
- C
- C
- H
- H
- H
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))
: class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 74.15523591758445
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - -1.125723
- -0.000112
- 0.000306
- - 0.343046
- 7.0e-06
- -1.5e-05
- - 1.589889
- 0.000167
- -0.000341
- - -1.561089
- -0.144094
- 1.011614
- - -1.56141
- 0.94759
- -0.38056
- - -1.561369
- -0.803891
- -0.629916
isotopes:
- 12
- 12
- 12
- 1
- 1
- 1
symbols:
- C
- C
- C
- H
- H
- H
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'),energy=LevelOfTheory(method='dlpnoccsd(t)',basis='def2tzvp',auxiliary_basis='def2tzvp/c',software='orca',args=('normalpno',)))
: class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 62.50034736843345
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - -1.116164
- -9.6e-05
- 0.000283
- - 0.343701
- 2.8e-05
- -3.6e-05
- - 1.586734
- 0.000137
- -0.000307
- - -1.563407
- -0.143005
- 1.003932
- - -1.563803
- 0.940403
- -0.377662
- - -1.563716
- -0.797799
- -0.625123
isotopes:
- 12
- 12
- 12
- 1
- 1
- 1
symbols:
- C
- C
- C
- H
- H
- H
LevelOfTheory(method='wb97mv',basis='def2tzvp',software='qchem'):
class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 69.60621558626625
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - -1.1328706862
- 5.7903e-06
- 4.05209e-05
- - 0.3371602972
- 9.94854e-05
- -0.0004085164
- - 1.5716849232
- -3.47986e-05
- 0.0001949223
- - -1.5513244268
- -0.1870548331
- 0.9975037154
- - -1.5524436488
- 0.9571169134
- -0.3364046611
- - -1.5520791295
- -0.7704849429
- -0.6600606147
isotopes:
- 12
- 12
- 12
- 1
- 1
- 1
symbols:
- C
- C
- C
- H
- H
- H
LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'):
class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 63.36298973239797
value: 65.40891798438281
class: ThermoData
xyz_dict:
coords:
Expand Down Expand Up @@ -51,6 +359,50 @@ calculated_data:
- H
- H
- H
LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian'):
class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 72.66817719503584
class: ThermoData
xyz_dict:
coords:
class: np_array
object:
- - -1.131312
- -7.4e-05
- 0.000273
- - 0.335714
- 6.5e-05
- -8.2e-05
- - 1.570389
- 8.4e-05
- -0.000253
- - -1.550196
- -0.143307
- 1.006021
- - -1.550707
- 0.942365
- -0.378449
- - -1.550542
- -0.799464
- -0.626421
isotopes:
- 12
- 12
- 12
- 1
- 1
- 1
symbols:
- C
- C
- C
- H
- H
- H
charge: -1
class: ReferenceSpecies
datetime: 2020-02-24 11:05
Expand Down
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