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AEC BAC for ωB97X-D3/def2-TZVP and B97-D3/def2-mSVP #459

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Merged
xiaoruiDong merged 8 commits into from
Mar 22, 2021
Merged

AEC BAC for ωB97X-D3/def2-TZVP and B97-D3/def2-mSVP #459

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e2e93fb
Add freq scaling factor for wb97x-d3/def2-tzvp from qchem
kspieks Feb 12, 2021
839ad75
Add AEC for wb97x-d3/def2-tzvp
kspieks Feb 13, 2021
f264913
Add BAC for wb97xd3
kspieks Mar 13, 2021
7bcec7e
Update reference database with wb97xd3
kspieks Mar 13, 2021
58950b9
Add freq scaling factor for b97-d3/def2-msvp in qchem
kspieks Feb 25, 2021
5ffc694
Add AEC for b97-d3/def2-msvp
kspieks Feb 25, 2021
772cb4e
Add BAC for b97-d3/def2-msvp
kspieks Mar 14, 2021
1df7994
Update reference database with b97d3/def2-msvp
kspieks Mar 22, 2021
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193 changes: 192 additions & 1 deletion input/quantum_corrections/data.py
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Original file line number Diff line number Diff line change
Expand Up @@ -85,6 +85,29 @@
'Br': -2573.9713149056824
},


"LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": {
'H': -0.49991749801833063,
'C': -37.84993993601866,
'N': -54.58750889521559,
'O': -75.07402423801669,
'F': -99.7392410428872,
'S': -398.10051734579775,
'Cl': -460.1341841971797,
'Br': -2574.175384284091
},

"LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": {
'H': -0.49516021903680546,
'C': -37.833878658169624,
'N': -54.541699219144505,
'O': -75.01524900146931,
'F': -99.65948092488345,
'S': -397.97912317555034,
'Cl': -459.9963616463421,
'Br': -2575.1192984500663
},

# cbs-qb3 and cbs-qb3-paraskevas have the same corrections
"LevelOfTheory(method='cbsqb3',software='gaussian')": {
'H': -0.499818 + SOC['H'], 'N': -54.520543 + SOC['N'], 'O': -74.987624 + SOC['O'],
Expand Down Expand Up @@ -339,6 +362,102 @@
# Petersson-type bond additivity correction parameters
pbac = {

"LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": {
'Br-Br': 3.315234689218899,
'Br-C': -0.6501770243317702,
'Br-Cl': 2.542499978206828,
'Br-F': 3.929497918011963,
'Br-H': 3.145068228328528,
'Br-O': -7.331233264225279,
'C#C': -19.76271436906988,
'C#N': -7.50261484079471,
'C#O': -18.475251655615217,
'C-C': -6.502474008499422,
'C-Cl': -1.9295797932548284,
'C-F': -1.978943824748321,
'C-H': 0.015272985560806323,
'C-N': -1.7481717039390876,
'C-O': -3.8557672175914632,
'C-S': -5.424907646919267,
'C=C': -13.002322011253877,
'C=N': -5.028376340707719,
'C=O': -6.804268898503189,
'C=S': -5.660476558309709,
'Cl-Cl': 1.3419636114215037,
'Cl-F': 3.4896063856767956,
'Cl-H': 0.807529583003987,
'Cl-N': 11.418842571081852,
'Cl-O': 5.483828939956695,
'Cl-S': -3.023832905927554,
'F-F': 5.001729541970344,
'F-H': -8.586384879573217,
'F-O': 4.482471816386985,
'F-S': -4.166540505128751,
'H-H': 8.526122581696823,
'H-N': 1.2150232705221626,
'H-O': -3.858981461845585,
'H-S': 1.8188149230085722,
'N#N': 2.7961003581366506,
'N-N': 5.167876764940302,
'N-O': 3.554234305355582,
'N=N': 8.729813431683823,
'N=O': 5.08904985799338,
'O-O': 2.561889268475112,
'O-S': -8.585430074508146,
'O=O': 1.3106241431687642,
'O=S': -14.2338893814112,
'S-S': -4.2642222733737984,
'S=S': -3.6335953825844403
},

"LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": {
'Br-Br': 2.8538858565496312,
'Br-C': 0.7442401000295052,
'Br-Cl': 1.4802614230284123,
'Br-F': 2.736416255234433,
'Br-H': 2.621870101881271,
'Br-O': -2.5510160842523026,
'C#C': -7.91960784624303,
'C#N': -3.860455324547094,
'C#O': -7.484045443140786,
'C-C': -1.0772001044563568,
'C-Cl': -0.5670310970376374,
'C-F': 1.3766542915303055,
'C-H': 0.07938022932013884,
'C-N': 0.5972252882959622,
'C-O': -1.259196317662621,
'C-S': -1.2748522563980267,
'C=C': -3.8862751982539425,
'C=N': -1.5033572837368452,
'C=O': -2.9468957723283116,
'C=S': -3.706130122985358,
'Cl-Cl': 0.14035451859517376,
'Cl-F': 1.0460174011173589,
'Cl-H': 0.3209071204050744,
'Cl-N': 1.2589061707705715,
'Cl-O': -1.1999427296795562,
'Cl-S': -0.34505860235932717,
'F-F': 1.2374483962826126,
'F-H': -1.4703521338319447,
'F-O': -0.00481009762224401,
'F-S': 0.31703599826755635,
'H-H': 0.1674983039100733,
'H-N': 0.7829258148049894,
'H-O': -1.2420066240352847,
'H-S': 1.1920057754210482,
'N#N': -0.1508747278060373,
'N-N': 3.441798241932213,
'N-O': 1.45170459319669,
'N=N': 2.787293888398078,
'N=O': -2.386682841759072,
'O-O': -2.2679171626630166,
'O-S': -2.648106828015405,
'O=O': -9.840277224921445,
'O=S': -3.4653022668813835,
'S-S': -1.3200354762558415,
'S=S': -6.862407370669403
},

# 'S-H', 'C-S', 'C=S', 'S-S', 'O-S', 'O=S', 'O=S=O' taken from http://hdl.handle.net/1721.1/98155 (both for
# 'CCSD(T)-F12/cc-pVDZ-F12' and 'CCSD(T)-F12/cc-pVTZ-F12')
"LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')": {
Expand Down Expand Up @@ -413,7 +532,77 @@
}

# Melius-type bond additivity correction parameters
mbac = {}
mbac = {

"LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": {
'atom_corr': {
'Br': -4.265361902383324,
'C': 4.999999999999999,
'Cl': -4.999999999999999,
'F': -4.999999999999999,
'H': -1.0449744344969651,
'N': -4.999999999999999,
'O': -4.999999999999999,
'S': -4.999999999999999
},
'bond_corr_length': {
'Br': 8700.362592644753,
'C': 133.44611217916807,
'Cl': 984.7293895293759,
'F': 98.47525641696103,
'H': 0.9625400021075822,
'N': 2.4696944019833944e-33,
'O': 356.5621722725557,
'S': 4254.993653344201
},
'bond_corr_neighbor': {
'Br': -0.6360197371931731,
'C': 0.07518742826453469,
'Cl': 0.4135056554242813,
'F': 0.44852850668999994,
'H': -0.9999999999999999,
'N': -0.2670986343093292,
'O': -0.16328086552496884,
'S': 0.11533434734503528
},
'mol_corr': -3.097820107831034
},

"LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": {
'atom_corr': {
'Br': -4.238722748476754,
'C': 0.20073068139268807,
'Cl': -2.5390084551621452,
'F': -4.393361892652579,
'H': -2.062168626045072,
'N': -4.999999999999999,
'O': -2.487093711352415,
'S': -2.384672339052671
},
'bond_corr_length': {
'Br': 2888.1231096339993,
'C': 0.05944762961945064,
'Cl': 257.4297204933608,
'F': 136.98270149626455,
'H': 1.0699994692879862,
'N': 2.904232847702035e-28,
'O': 120.01757300670776,
'S': 301.64217902841733
},
'bond_corr_neighbor': {
'Br': 0.27802934476159485,
'C': -0.0945937593307584,
'Cl': 0.17718518179957113,
'F': 0.14692822191237273,
'H': -0.17947642128291777,
'N': -0.37012075875540995,
'O': -0.07434692843236555,
'S': -0.1353283919911719
},
'mol_corr': -3.781763592267793
},

}


# Frequency scale factors
Expand Down Expand Up @@ -449,10 +638,12 @@
"LevelOfTheory(method='m062x',basis='def2qzvp')": 0.983, # [3]
"LevelOfTheory(method='m062x',basis='def2tzvpp')": 0.983, # [1] Table 3, [3]
"LevelOfTheory(method='m08so',basis='mg3s*')": 0.995, # [1] Table 3, taken as 'M08-SO/MG3S'
"LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": 1.014, # [4]
"LevelOfTheory(method='wb97xd',basis='augccpvtz',software='gaussian')": 0.988, # [3], taken as 'ωB97X-D/maug-cc-pVTZ'
"LevelOfTheory(method='wb97xd',basis='6311++g(d,p)',software='gaussian')": 0.988, # [4]
"LevelOfTheory(method='wb97xd',basis='def2tzvp',software='gaussian')": 0.988, # [4]
"LevelOfTheory(method='wb97xd',basis='def2svp',software='gaussian')": 0.986, # [4]
"LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": 0.984, # [4]
"LevelOfTheory(method='wb97mv',basis='def2tzvpd')": 1.002, # [4]
"LevelOfTheory(method='apfd',basis='def2tzvp')": 0.993, # [4]
"LevelOfTheory(method='apfd',basis='def2tzvpp')": 0.992, # [4]
Expand Down
68 changes: 68 additions & 0 deletions input/reference_sets/main/(E)-Diazene.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -5,6 +5,40 @@ adjacency_list: |
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {2,S}
calculated_data:
LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem'):
class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 39.07021459240232
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:
Expand Down Expand Up @@ -39,6 +73,40 @@ calculated_data:
- N
- N
- H
LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'):
class: CalculatedDataEntry
thermo_data:
H298:
class: ScalarQuantity
units: kcal/mol
value: 45.15740016444703
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
Expand Down
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