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Merged
xiaoruiDong merged 6 commits into from
Jul 29, 2021
Merged

Update CCSD(T)-F12 AECs and BACs #508

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d556ee4
CCSD(T)-F12 DZ: Update AEC
kspieks Jun 30, 2021
a2a08fb
CCSD(T)-F12 DZ: Add BACs for composite LoT with ωB97X-D3/def2-TZVP
kspieks Jul 4, 2021
55b75ef
CCSD(T)-F12 DZ: Update ref database with H298 values from composite LoT
kspieks Jul 4, 2021
176e20d
CCSD(T)-F12 TZ: Update AEC
kspieks Jul 3, 2021
76376fc
CCSD(T)-F12 TZ: Add BACs for composite LoT with ωB97X-D3/def2-TZVP
kspieks Jul 8, 2021
d584f80
CCSD(T)-F12 TZ: Update ref database with H298 values from composite LoT
kspieks Jul 8, 2021
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166 changes: 161 additions & 5 deletions input/quantum_corrections/data.py
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Original file line number Diff line number Diff line change
Expand Up @@ -170,13 +170,23 @@

# We are assuming that SOC is included in the Bond Energy Corrections
"LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')": {
'H': -0.499811124128, 'N': -54.526406291655, 'O': -74.995458316117,
'C': -37.788203485235, 'S': -397.663040369707
},
'H': -0.50000836574607,
'C': -37.784271457731904,
'N': -54.523156256858144,
'O': -74.99320041804718,
'F': -99.6511861642652,
'S': -397.6625539051389,
'Cl': -459.68886861844055
},

"LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')": {
'H': -0.499946213243, 'N': -54.53000909621, 'O': -75.004127673424,
'C': -37.789862146471, 'S': -397.675447487865
'H': -0.5003554055415579,
'C': -37.787690380768844,
'N': -54.52874573314225,
'O': -75.00314974528959,
'F': -99.6658140570029,
'S': -397.67549377693314,
'Cl': -459.70521576925796
},

"LevelOfTheory(method='ccsd(t)f12',basis='ccpvqzf12',software='molpro')": {
Expand Down Expand Up @@ -362,6 +372,90 @@
# Petersson-type bond additivity correction parameters
pbac = {

"CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro'))": {
'C#C': -0.404744030989917,
'C#N': -0.08505486104685218,
'C#O': 0.6409755137896376,
'C-C': 0.08610003768431868,
'C-Cl': 0.3824681488129294,
'C-F': 0.5059900907597003,
'C-H': -0.06628040972299173,
'C-N': 0.25894229529649393,
'C-O': 0.1820834134037927,
'C-S': 0.03729359183349243,
'C=C': -0.08483024784920973,
'C=N': -0.47917805301848726,
'C=O': 0.024183807634378295,
'C=S': -0.7949628214405438,
'Cl-Cl': 0.13012800825824125,
'Cl-F': 0.3707551128040638,
'Cl-H': 0.13509532902839894,
'Cl-N': 0.39332735774385436,
'Cl-O': 0.276768173044111,
'Cl-S': 0.2088068612353694,
'F-F': -0.6624729037388452,
'F-H': 0.02949171902966441,
'F-O': -0.5756771022989073,
'F-S': 0.8288296603082396,
'H-H': -0.32685290722198723,
'H-N': -0.3445663790446433,
'H-O': -0.09099930133179272,
'H-S': 0.5431357697840049,
'N#N': 0.12223342110802092,
'N-N': 1.1887655301582138,
'N-O': 0.1739540911021752,
'N=N': 0.41106332195793716,
'N=O': -1.0667222695706366,
'O-O': -0.6346542818276062,
'O-S': -0.4613671639775802,
'O=O': -2.9265821381997146,
'O=S': 0.2776508312191951,
'S-S': 0.09872955772978363,
'S=S': -1.6147498898801558
},

"CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))": {
'C#C': -0.8256193462108072,
'C#N': -0.31471770905274377,
'C#O': 1.1720730632859997,
'C-C': -0.04607497525800651,
'C-Cl': 0.7420009494761749,
'C-F': 0.44881519534763925,
'C-H': -0.08627216047799781,
'C-N': 0.06107461631205359,
'C-O': 0.06039128813351924,
'C-S': 0.3872922111682926,
'C=C': -0.36362250188425316,
'C=N': -0.7235831377469741,
'C=O': -0.04713424146278478,
'C=S': -0.4765543991611835,
'Cl-Cl': -0.02259378118112597,
'Cl-F': 0.6339852644486914,
'Cl-H': 0.3175884647888445,
'Cl-N': 0.5696202996745275,
'Cl-O': 0.497044330188489,
'Cl-S': 0.6375514855194503,
'F-F': -0.7239522658833698,
'F-H': 0.05805582733381698,
'F-O': -0.6024866285929253,
'F-S': 0.9248172077132987,
'H-H': -0.09503561001880052,
'H-N': -0.4961060281626276,
'H-O': -0.14978895786494278,
'H-S': 0.829641430928596,
'N#N': 0.6049567681288514,
'N-N': 0.9869515491622932,
'N-O': -0.07127395806231757,
'N=N': 0.13242149734451855,
'N=O': -0.8418755827738148,
'O-O': -0.7560484183200771,
'O-S': -0.21263665021244277,
'O=O': -2.7428160179534586,
'O=S': 0.8907664041090392,
'S-S': 0.1340301496690316,
'S=S': -0.9932608633989859
},

"LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": {
'Br-Br': 3.315234689218899,
'Br-C': -0.6501770243317702,
Expand Down Expand Up @@ -534,6 +628,68 @@
# Melius-type bond additivity correction parameters
mbac = {

"CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro'))": {
'atom_corr': {
'C': -0.6049434931301926,
'Cl': -0.23077543932816577,
'F': 0.19821323214490177,
'H': 0.20747417736624696,
'N': 0.4202798259871041,
'O': 0.760116395211634,
'S': -0.16147845010276898
},
'bond_corr_length': {
'C': 58.062493089340165,
'Cl': 74.10943324769735,
'F': 1.4377439015727678e-39,
'H': 0.03744417328084726,
'N': 8.061038590242537,
'O': 6.683467348145323e-30,
'S': 341.87512901154463
},
'bond_corr_neighbor': {
'C': -0.02485705082889029,
'Cl': -0.0245325744056343,
'F': -0.09465388223557501,
'H': 0.08616740943190652,
'N': -0.02783616693381088,
'O': -0.039010302622124314,
'S': -0.07184889676177111
},
'mol_corr': 0.2756910344003536
},

"CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))": {
'atom_corr': {
'C': -0.8716131728274684,
'Cl': -0.4954243144865678,
'F': 0.17078004042637365,
'H': -0.6210624216340295,
'N': -0.5255083858520018,
'O': 0.21556351519130929,
'S': 0.3264663336580509
},
'bond_corr_length': {
'C': 45.51002923428158,
'Cl': 39.37697879681639,
'F': 7.699774342443738e-37,
'H': 23.556905315212855,
'N': 39.39181619115637,
'O': 9.74390765578037,
'S': 8.183713902636408e-33
},
'bond_corr_neighbor': {
'C': -0.002889058375866059,
'Cl': -0.10543058889990209,
'F': -0.12928382915386433,
'H': -0.10697009039750834,
'N': -0.047712632443669196,
'O': -0.07786330461368522,
'S': -0.11745625110156013
},
'mol_corr': -0.04522805049841732
},

"LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": {
'atom_corr': {
'Br': -4.265361902383324,
Expand Down
70 changes: 69 additions & 1 deletion input/reference_sets/main/(E)-Diazene.yml
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -5,6 +5,74 @@ adjacency_list: |
3 H u0 p0 c0 {1,S}
4 H 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: 48.724776954869256
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: 48.39031338389712
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:
Expand Down Expand Up @@ -123,7 +191,7 @@ label: (E)-Diazene
molecular_weight:
class: ScalarQuantity
units: amu
value: 30.029363417117867
value: 30.029663768673323
multiplicity: 1
reference_data:
ATcT:
Expand Down
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