diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index bab06d5f74..c0a0228665 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -72,991 +72,2313 @@ SOC = {'H': 0.0, 'N': 0.0, 'O': -0.000355, 'C': -0.000135, 'S': -0.000893, 'P': 0.0, 'I': -0.011547226, 'F': -0.000614, 'Si': -0.000682, 'Cl': -0.001338, 'Br': -0.005597, 'B': -0.000046} +# Atomic energies # Atomic energies atom_energies = { # LevelOfTheory(method='b2plypd32023',basis='def2tzvp',software='gaussian') -# H : -0.49529735 +/- 0.00140337 Hartree -# C : -37.83264096 +/- 0.00598503 Hartree -# N : -54.57008103 +/- 0.00298282 Hartree -# O : -75.05233136 +/- 0.00291605 Hartree -# F : -99.71592812 +/- 0.00287524 Hartree -# S : -397.99037175 +/- 0.00291605 Hartree -# Cl: -460.01879078 +/- 0.00269299 Hartree -# Br: -2573.73184887 +/- 0.00287524 Hartree -"LevelOfTheory(method='b2plypd32023',basis='def2tzvp',software='gaussian')": { - 'H': -0.4952973539402791, - 'C': -37.83264095820032, - 'N': -54.57008102906242, - 'O': -75.0523313624635, - 'F': -99.71592812222478, - 'S': -397.990371753389, - 'Cl': -460.01879077751823, - 'Br': -2573.7318488665655 -}, - -# LevelOfTheory(method='b3lyp2023',basis='def2tzvp',software='gaussian') -# H : -0.50109298 +/- 0.00188833 Hartree -# C : -37.86564131 +/- 0.00805328 Hartree -# N : -54.60589709 +/- 0.00401359 Hartree -# O : -75.09767461 +/- 0.00392375 Hartree -# F : -99.76836194 +/- 0.00386884 Hartree -# S : -398.13451070 +/- 0.00392375 Hartree -# Cl: -460.16503889 +/- 0.00362360 Hartree -# Br: -2574.14434741 +/- 0.00386884 Hartree -"LevelOfTheory(method='b3lyp2023',basis='def2tzvp',software='gaussian')": { - 'H': -0.5010929786112002, - 'C': -37.86564131254805, - 'N': -54.60589708581987, - 'O': -75.09767460743954, - 'F': -99.7683619387686, - 'S': -398.1345106984206, - 'Cl': -460.1650388888628, - 'Br': -2574.144347409212 -}, - -# LevelOfTheory(method='b97d32023',basis='def2tzvp',software='gaussian') -# H : -0.50127066 +/- 0.00256391 Hartree -# C : -37.83595332 +/- 0.01093447 Hartree -# N : -54.57089403 +/- 0.00544953 Hartree -# O : -75.05961169 +/- 0.00532753 Hartree -# F : -99.72396482 +/- 0.00525298 Hartree -# S : -398.13368847 +/- 0.00532753 Hartree -# Cl: -460.17886366 +/- 0.00492000 Hartree -# Br: -2575.43495654 +/- 0.00525298 Hartree -"LevelOfTheory(method='b97d32023',basis='def2tzvp',software='gaussian')": { - 'H': -0.501270660459826, - 'C': -37.83595332049374, - 'N': -54.5708940345107, - 'O': -75.05961168940011, - 'F': -99.7239648205989, - 'S': -398.1336884738811, - 'Cl': -460.1788636621396, - 'Br': -2575.4349565448424 -}, - -# LevelOfTheory(method='bp862023',basis='def2tzvp',software='gaussian') -# H : -0.49941341 +/- 0.00255255 Hartree -# C : -37.86243214 +/- 0.01088602 Hartree -# N : -54.60642534 +/- 0.00542538 Hartree -# O : -75.10164507 +/- 0.00530392 Hartree -# F : -99.77104575 +/- 0.00522970 Hartree -# S : -398.15971392 +/- 0.00530392 Hartree -# Cl: -460.19521670 +/- 0.00489820 Hartree -# Br: -2574.39020480 +/- 0.00522970 Hartree -"LevelOfTheory(method='bp862023',basis='def2tzvp',software='gaussian')": { - 'H': -0.49941341355579333, - 'C': -37.86243213642464, - 'N': -54.60642533835312, - 'O': -75.10164506766172, - 'F': -99.77104574877968, - 'S': -398.15971392064284, - 'Cl': -460.19521669758706, - 'Br': -2574.3902048042232 -}, - -# LevelOfTheory(method='camb3lyp2023',basis='def2tzvp',software='gaussian') -# H : -0.49797446 +/- 0.00166053 Hartree -# C : -37.84217360 +/- 0.00708178 Hartree -# N : -54.58336958 +/- 0.00352942 Hartree -# O : -75.07500548 +/- 0.00345041 Hartree -# F : -99.74509365 +/- 0.00340212 Hartree -# S : -398.12568123 +/- 0.00345041 Hartree -# Cl: -460.16277558 +/- 0.00318647 Hartree -# Br: -2574.23987744 +/- 0.00340212 Hartree -"LevelOfTheory(method='camb3lyp2023',basis='def2tzvp',software='gaussian')": { - 'H': -0.4979744588432556, - 'C': -37.84217359939538, - 'N': -54.58336958010064, - 'O': -75.07500548464674, - 'F': -99.74509364612221, - 'S': -398.12568123352787, - 'Cl': -460.1627755819003, - 'Br': -2574.2398774431654 -}, - -# LevelOfTheory(method='cbsqb32023',software='gaussian') -# H : -0.50034092 +/- 0.00031128 Hartree -# C : -37.78372088 +/- 0.00132752 Hartree -# N : -54.51985324 +/- 0.00066161 Hartree -# O : -74.98822418 +/- 0.00064680 Hartree -# F : -99.64381433 +/- 0.00063775 Hartree -# S : -397.65864504 +/- 0.00064680 Hartree -# Cl: -459.68495386 +/- 0.00059732 Hartree -# Br: -2572.82988336 +/- 0.00063775 Hartree -"LevelOfTheory(method='cbsqb32023',software='gaussian')": { - 'H': -0.5003409222835979, - 'C': -37.78372087719191, - 'N': -54.519853239756436, - 'O': -74.98822418407059, - 'F': -99.64381432983411, - 'S': -397.65864503995164, - 'Cl': -459.68495386430743, - 'Br': -2572.829883362477 -}, - -# LevelOfTheory(method='dlpnoccsd(t)2023',basis='def2tzvp',software='orca') -# H : -0.49507744 +/- 0.00133101 Hartree -# C : -37.77823121 +/- 0.00567644 Hartree -# N : -54.50605194 +/- 0.00282902 Hartree -# O : -74.97035529 +/- 0.00276569 Hartree -# F : -99.62141126 +/- 0.00272699 Hartree -# S : -397.63899670 +/- 0.00276569 Hartree -# Cl: -459.65767714 +/- 0.00255413 Hartree -# Br: -2572.66278410 +/- 0.00272699 Hartree -"LevelOfTheory(method='dlpnoccsd(t)2023',basis='def2tzvp',software='orca')": { - 'H': -0.4950774445359266, - 'C': -37.77823120503641, - 'N': -54.50605194139742, - 'O': -74.97035528634007, - 'F': -99.62141125652946, - 'S': -397.63899670124897, - 'Cl': -459.6576771370135, - 'Br': -2572.6627840957326 -}, - -# LevelOfTheory(method='dlpnoccsd(t)f122023',basis='ccpvdzf12',software='orca') -# H : -0.49929550 +/- 0.00057943 Hartree -# C : -37.78051567 +/- 0.00245187 Hartree -# N : -54.51730377 +/- 0.00120955 Hartree -# O : -74.98569618 +/- 0.00118147 Hartree -# F : -99.64039375 +/- 0.00116429 Hartree -# S : -397.65439293 +/- 0.00118147 Hartree -# Cl: -459.67859359 +/- 0.00109037 Hartree -"LevelOfTheory(method='dlpnoccsd(t)f122023',basis='ccpvdzf12',software='orca')": { - 'H': -0.4992954979376371, - 'C': -37.78051566750095, - 'N': -54.51730377416141, - 'O': -74.98569617688237, - 'F': -99.6403937531991, - 'S': -397.6543929332289, - 'Cl': -459.6785935923538 -}, - -# LevelOfTheory(method='dlpnoccsd(t)f122023',basis='ccpvtzf12',software='orca') -# H : -0.50000400 +/- 0.00039344 Hartree -# C : -37.78475071 +/- 0.00166487 Hartree -# N : -54.52453035 +/- 0.00082131 Hartree -# O : -74.99813678 +/- 0.00080225 Hartree -# F : -99.65901653 +/- 0.00079058 Hartree -# S : -397.66794829 +/- 0.00080225 Hartree -# Cl: -459.69651810 +/- 0.00074038 Hartree -"LevelOfTheory(method='dlpnoccsd(t)f122023',basis='ccpvtzf12',software='orca')": { - 'H': -0.5000040040073649, - 'C': -37.78475071221127, - 'N': -54.52453035051977, - 'O': -74.99813677621309, - 'F': -99.65901652526594, - 'S': -397.6679482878494, - 'Cl': -459.69651810328156 -}, - -# LevelOfTheory(method='g42023',software='gaussian') -# H : -0.50146879 +/- 0.00030958 Hartree -# C : -37.83455302 +/- 0.00132030 Hartree -# N : -54.57384992 +/- 0.00065801 Hartree -# O : -75.04536784 +/- 0.00064328 Hartree -# F : -99.70482476 +/- 0.00063428 Hartree -# S : -397.97981209 +/- 0.00064328 Hartree -# Cl: -460.01428276 +/- 0.00059408 Hartree -# Br: -2573.58454519 +/- 0.00063428 Hartree -"LevelOfTheory(method='g42023',software='gaussian')": { - 'H': -0.5014687881579099, - 'C': -37.834553024900075, - 'N': -54.57384992023186, - 'O': -75.04536783772086, - 'F': -99.70482475665925, - 'S': -397.979812093602, - 'Cl': -460.0142827624397, - 'Br': -2573.5845451893033 -}, - -# LevelOfTheory(method='m062x2023',basis='def2tzvp',software='gaussian') -# H : -0.49612903 +/- 0.00078396 Hartree -# C : -37.84647222 +/- 0.00334342 Hartree -# N : -54.58607322 +/- 0.00166630 Hartree -# O : -75.06672053 +/- 0.00162899 Hartree -# F : -99.72959600 +/- 0.00160620 Hartree -# S : -398.09635882 +/- 0.00162899 Hartree -# Cl: -460.13337063 +/- 0.00150438 Hartree -# Br: -2574.15098500 +/- 0.00160620 Hartree -"LevelOfTheory(method='m062x2023',basis='def2tzvp',software='gaussian')": { - 'H': -0.49612903177715456, - 'C': -37.84647221916602, - 'N': -54.58607321962029, - 'O': -75.06672052979316, - 'F': -99.72959599773542, - 'S': -398.09635882055426, - 'Cl': -460.13337063264936, - 'Br': -2574.150985002579 -}, - -# LevelOfTheory(method='pbe1pbe2023',basis='def2tzvp',software='gaussian') -# H : -0.49690170 +/- 0.00191385 Hartree -# C : -37.81768478 +/- 0.00816213 Hartree -# N : -54.54253065 +/- 0.00406785 Hartree -# O : -75.02012777 +/- 0.00397678 Hartree -# F : -99.67260971 +/- 0.00392113 Hartree -# S : -397.97739023 +/- 0.00397678 Hartree -# Cl: -459.99806998 +/- 0.00367258 Hartree -# Br: -2573.81676103 +/- 0.00392113 Hartree -"LevelOfTheory(method='pbe1pbe2023',basis='def2tzvp',software='gaussian')": { - 'H': -0.4969017004139632, - 'C': -37.817684782727156, - 'N': -54.54253065467822, - 'O': -75.02012777117845, - 'F': -99.67260970960807, - 'S': -397.9773902306994, - 'Cl': -459.9980699772979, - 'Br': -2573.8167610348514 -}, - -# LevelOfTheory(method='tpsstpss2023',basis='def2tzvp',software='gaussian') -# H : -0.49834390 +/- 0.00343200 Hartree -# C : -37.87686757 +/- 0.01463668 Hartree -# N : -54.61337912 +/- 0.00729463 Hartree -# O : -75.10755853 +/- 0.00713133 Hartree -# F : -99.77714696 +/- 0.00703153 Hartree -# S : -398.14078454 +/- 0.00713133 Hartree -# Cl: -460.17037418 +/- 0.00658582 Hartree -# Br: -2574.02304834 +/- 0.00703153 Hartree -"LevelOfTheory(method='tpsstpss2023',basis='def2tzvp',software='gaussian')": { - 'H': -0.49834389765055065, - 'C': -37.87686756587713, - 'N': -54.61337911655626, - 'O': -75.10755853424384, - 'F': -99.77714695716072, - 'S': -398.14078454240473, - 'Cl': -460.170374176782, - 'Br': -2574.023048343404 -}, - -# LevelOfTheory(method='wb97mv2023',basis='def2tzvpd',software='qchem') -# H : -0.49338216 +/- 0.00078879 Hartree -# C : -37.84772413 +/- 0.00336400 Hartree -# N : -54.59351389 +/- 0.00167655 Hartree -# O : -75.07749480 +/- 0.00163902 Hartree -# F : -99.74200239 +/- 0.00161608 Hartree -# S : -398.08208201 +/- 0.00163902 Hartree -# Cl: -460.11176718 +/- 0.00151364 Hartree -# Br: -2573.97131567 +/- 0.00161608 Hartree -"LevelOfTheory(method='wb97mv2023',basis='def2tzvpd',software='qchem')": { - 'H': -0.4933821648951652, - 'C': -37.84772413025377, - 'N': -54.59351389320949, - 'O': -75.07749479762596, - 'F': -99.74200238737181, - 'S': -398.082082008687, - 'Cl': -460.11176717720605, - 'Br': -2573.971315673315 -}, - -# LevelOfTheory(method='wb97xd2023',basis='def2tzvp',software='gaussian') -# H : -0.50065579 +/- 0.00155476 Hartree -# C : -37.84706210 +/- 0.00663069 Hartree -# N : -54.58499595 +/- 0.00330460 Hartree -# O : -75.07252406 +/- 0.00323063 Hartree -# F : -99.73955551 +/- 0.00318542 Hartree -# S : -398.11055304 +/- 0.00323063 Hartree -# Cl: -460.14678768 +/- 0.00298350 Hartree -# Br: -2574.17453360 +/- 0.00318542 Hartree -"LevelOfTheory(method='wb97xd2023',basis='def2tzvp',software='gaussian')": { - 'H': -0.5006557872395249, - 'C': -37.84706210301937, - 'N': -54.584995947182875, - 'O': -75.07252406126821, - 'F': -99.73955550924293, - 'S': -398.1105530401693, - 'Cl': -460.1467876783656, - 'Br': -2574.174533595486 -}, - + # H : -0.49529735 +/- 0.00140337 Hartree + # C : -37.83264096 +/- 0.00598503 Hartree + # N : -54.57008103 +/- 0.00298282 Hartree + # O : -75.05233136 +/- 0.00291605 Hartree + # F : -99.71592812 +/- 0.00287524 Hartree + # S : -397.99037175 +/- 0.00291605 Hartree + # Cl: -460.01879078 +/- 0.00269299 Hartree + # Br: -2573.73184887 +/- 0.00287524 Hartree + "LevelOfTheory(method='b2plypd32023',basis='def2tzvp',software='gaussian')": { + "H": -0.4952973539402791, + "C": -37.83264095820032, + "N": -54.57008102906242, + "O": -75.0523313624635, + "F": -99.71592812222478, + "S": -397.990371753389, + "Cl": -460.01879077751823, + "Br": -2573.7318488665655, + }, + # LevelOfTheory(method='b3lyp2023',basis='def2tzvp',software='gaussian') + # H : -0.50109298 +/- 0.00188833 Hartree + # C : -37.86564131 +/- 0.00805328 Hartree + # N : -54.60589709 +/- 0.00401359 Hartree + # O : -75.09767461 +/- 0.00392375 Hartree + # F : -99.76836194 +/- 0.00386884 Hartree + # S : -398.13451070 +/- 0.00392375 Hartree + # Cl: -460.16503889 +/- 0.00362360 Hartree + # Br: -2574.14434741 +/- 0.00386884 Hartree + "LevelOfTheory(method='b3lyp2023',basis='def2tzvp',software='gaussian')": { + "H": -0.5010929786112002, + "C": -37.86564131254805, + "N": -54.60589708581987, + "O": -75.09767460743954, + "F": -99.7683619387686, + "S": -398.1345106984206, + "Cl": -460.1650388888628, + "Br": -2574.144347409212, + }, + # LevelOfTheory(method='b97d32023',basis='def2tzvp',software='gaussian') + # H : -0.50127066 +/- 0.00256391 Hartree + # C : -37.83595332 +/- 0.01093447 Hartree + # N : -54.57089403 +/- 0.00544953 Hartree + # O : -75.05961169 +/- 0.00532753 Hartree + # F : -99.72396482 +/- 0.00525298 Hartree + # S : -398.13368847 +/- 0.00532753 Hartree + # Cl: -460.17886366 +/- 0.00492000 Hartree + # Br: -2575.43495654 +/- 0.00525298 Hartree + "LevelOfTheory(method='b97d32023',basis='def2tzvp',software='gaussian')": { + "H": -0.501270660459826, + "C": -37.83595332049374, + "N": -54.5708940345107, + "O": -75.05961168940011, + "F": -99.7239648205989, + "S": -398.1336884738811, + "Cl": -460.1788636621396, + "Br": -2575.4349565448424, + }, + # LevelOfTheory(method='bp862023',basis='def2tzvp',software='gaussian') + # H : -0.49941341 +/- 0.00255255 Hartree + # C : -37.86243214 +/- 0.01088602 Hartree + # N : -54.60642534 +/- 0.00542538 Hartree + # O : -75.10164507 +/- 0.00530392 Hartree + # F : -99.77104575 +/- 0.00522970 Hartree + # S : -398.15971392 +/- 0.00530392 Hartree + # Cl: -460.19521670 +/- 0.00489820 Hartree + # Br: -2574.39020480 +/- 0.00522970 Hartree + "LevelOfTheory(method='bp862023',basis='def2tzvp',software='gaussian')": { + "H": -0.49941341355579333, + "C": -37.86243213642464, + "N": -54.60642533835312, + "O": -75.10164506766172, + "F": -99.77104574877968, + "S": -398.15971392064284, + "Cl": -460.19521669758706, + "Br": -2574.3902048042232, + }, + # LevelOfTheory(method='camb3lyp2023',basis='def2tzvp',software='gaussian') + # H : -0.49797446 +/- 0.00166053 Hartree + # C : -37.84217360 +/- 0.00708178 Hartree + # N : -54.58336958 +/- 0.00352942 Hartree + # O : -75.07500548 +/- 0.00345041 Hartree + # F : -99.74509365 +/- 0.00340212 Hartree + # S : -398.12568123 +/- 0.00345041 Hartree + # Cl: -460.16277558 +/- 0.00318647 Hartree + # Br: -2574.23987744 +/- 0.00340212 Hartree + "LevelOfTheory(method='camb3lyp2023',basis='def2tzvp',software='gaussian')": { + "H": -0.4979744588432556, + "C": -37.84217359939538, + "N": -54.58336958010064, + "O": -75.07500548464674, + "F": -99.74509364612221, + "S": -398.12568123352787, + "Cl": -460.1627755819003, + "Br": -2574.2398774431654, + }, + # LevelOfTheory(method='cbsqb32023',software='gaussian') + # H : -0.50034092 +/- 0.00031128 Hartree + # C : -37.78372088 +/- 0.00132752 Hartree + # N : -54.51985324 +/- 0.00066161 Hartree + # O : -74.98822418 +/- 0.00064680 Hartree + # F : -99.64381433 +/- 0.00063775 Hartree + # S : -397.65864504 +/- 0.00064680 Hartree + # Cl: -459.68495386 +/- 0.00059732 Hartree + # Br: -2572.82988336 +/- 0.00063775 Hartree + "LevelOfTheory(method='cbsqb32023',software='gaussian')": { + "H": -0.5003409222835979, + "C": -37.78372087719191, + "N": -54.519853239756436, + "O": -74.98822418407059, + "F": -99.64381432983411, + "S": -397.65864503995164, + "Cl": -459.68495386430743, + "Br": -2572.829883362477, + }, + # LevelOfTheory(method='dlpnoccsd(t)2023',basis='def2tzvp',software='orca') + # H : -0.49507744 +/- 0.00133101 Hartree + # C : -37.77823121 +/- 0.00567644 Hartree + # N : -54.50605194 +/- 0.00282902 Hartree + # O : -74.97035529 +/- 0.00276569 Hartree + # F : -99.62141126 +/- 0.00272699 Hartree + # S : -397.63899670 +/- 0.00276569 Hartree + # Cl: -459.65767714 +/- 0.00255413 Hartree + # Br: -2572.66278410 +/- 0.00272699 Hartree + "LevelOfTheory(method='dlpnoccsd(t)2023',basis='def2tzvp',software='orca')": { + "H": -0.4950774445359266, + "C": -37.77823120503641, + "N": -54.50605194139742, + "O": -74.97035528634007, + "F": -99.62141125652946, + "S": -397.63899670124897, + "Cl": -459.6576771370135, + "Br": -2572.6627840957326, + }, + # LevelOfTheory(method='dlpnoccsd(t)f122023',basis='ccpvdzf12',software='orca') + # H : -0.49929550 +/- 0.00057943 Hartree + # C : -37.78051567 +/- 0.00245187 Hartree + # N : -54.51730377 +/- 0.00120955 Hartree + # O : -74.98569618 +/- 0.00118147 Hartree + # F : -99.64039375 +/- 0.00116429 Hartree + # S : -397.65439293 +/- 0.00118147 Hartree + # Cl: -459.67859359 +/- 0.00109037 Hartree + "LevelOfTheory(method='dlpnoccsd(t)f122023',basis='ccpvdzf12',software='orca')": { + "H": -0.4992954979376371, + "C": -37.78051566750095, + "N": -54.51730377416141, + "O": -74.98569617688237, + "F": -99.6403937531991, + "S": -397.6543929332289, + "Cl": -459.6785935923538, + }, + # LevelOfTheory(method='dlpnoccsd(t)f122023',basis='ccpvtzf12',software='orca') + # H : -0.50000400 +/- 0.00039344 Hartree + # C : -37.78475071 +/- 0.00166487 Hartree + # N : -54.52453035 +/- 0.00082131 Hartree + # O : -74.99813678 +/- 0.00080225 Hartree + # F : -99.65901653 +/- 0.00079058 Hartree + # S : -397.66794829 +/- 0.00080225 Hartree + # Cl: -459.69651810 +/- 0.00074038 Hartree + "LevelOfTheory(method='dlpnoccsd(t)f122023',basis='ccpvtzf12',software='orca')": { + "H": -0.5000040040073649, + "C": -37.78475071221127, + "N": -54.52453035051977, + "O": -74.99813677621309, + "F": -99.65901652526594, + "S": -397.6679482878494, + "Cl": -459.69651810328156, + }, + # LevelOfTheory(method='g42023',software='gaussian') + # H : -0.50146879 +/- 0.00030958 Hartree + # C : -37.83455302 +/- 0.00132030 Hartree + # N : -54.57384992 +/- 0.00065801 Hartree + # O : -75.04536784 +/- 0.00064328 Hartree + # F : -99.70482476 +/- 0.00063428 Hartree + # S : -397.97981209 +/- 0.00064328 Hartree + # Cl: -460.01428276 +/- 0.00059408 Hartree + # Br: -2573.58454519 +/- 0.00063428 Hartree + "LevelOfTheory(method='g42023',software='gaussian')": { + "H": -0.5014687881579099, + "C": -37.834553024900075, + "N": -54.57384992023186, + "O": -75.04536783772086, + "F": -99.70482475665925, + "S": -397.979812093602, + "Cl": -460.0142827624397, + "Br": -2573.5845451893033, + }, + # LevelOfTheory(method='m062x2023',basis='def2tzvp',software='gaussian') + # H : -0.49612903 +/- 0.00078396 Hartree + # C : -37.84647222 +/- 0.00334342 Hartree + # N : -54.58607322 +/- 0.00166630 Hartree + # O : -75.06672053 +/- 0.00162899 Hartree + # F : -99.72959600 +/- 0.00160620 Hartree + # S : -398.09635882 +/- 0.00162899 Hartree + # Cl: -460.13337063 +/- 0.00150438 Hartree + # Br: -2574.15098500 +/- 0.00160620 Hartree + "LevelOfTheory(method='m062x2023',basis='def2tzvp',software='gaussian')": { + "H": -0.49612903177715456, + "C": -37.84647221916602, + "N": -54.58607321962029, + "O": -75.06672052979316, + "F": -99.72959599773542, + "S": -398.09635882055426, + "Cl": -460.13337063264936, + "Br": -2574.150985002579, + }, + # LevelOfTheory(method='pbe1pbe2023',basis='def2tzvp',software='gaussian') + # H : -0.49690170 +/- 0.00191385 Hartree + # C : -37.81768478 +/- 0.00816213 Hartree + # N : -54.54253065 +/- 0.00406785 Hartree + # O : -75.02012777 +/- 0.00397678 Hartree + # F : -99.67260971 +/- 0.00392113 Hartree + # S : -397.97739023 +/- 0.00397678 Hartree + # Cl: -459.99806998 +/- 0.00367258 Hartree + # Br: -2573.81676103 +/- 0.00392113 Hartree + "LevelOfTheory(method='pbe1pbe2023',basis='def2tzvp',software='gaussian')": { + "H": -0.4969017004139632, + "C": -37.817684782727156, + "N": -54.54253065467822, + "O": -75.02012777117845, + "F": -99.67260970960807, + "S": -397.9773902306994, + "Cl": -459.9980699772979, + "Br": -2573.8167610348514, + }, + # LevelOfTheory(method='tpsstpss2023',basis='def2tzvp',software='gaussian') + # H : -0.49834390 +/- 0.00343200 Hartree + # C : -37.87686757 +/- 0.01463668 Hartree + # N : -54.61337912 +/- 0.00729463 Hartree + # O : -75.10755853 +/- 0.00713133 Hartree + # F : -99.77714696 +/- 0.00703153 Hartree + # S : -398.14078454 +/- 0.00713133 Hartree + # Cl: -460.17037418 +/- 0.00658582 Hartree + # Br: -2574.02304834 +/- 0.00703153 Hartree + "LevelOfTheory(method='tpsstpss2023',basis='def2tzvp',software='gaussian')": { + "H": -0.49834389765055065, + "C": -37.87686756587713, + "N": -54.61337911655626, + "O": -75.10755853424384, + "F": -99.77714695716072, + "S": -398.14078454240473, + "Cl": -460.170374176782, + "Br": -2574.023048343404, + }, + # LevelOfTheory(method='wb97mv2023',basis='def2tzvpd',software='qchem') + # H : -0.49338216 +/- 0.00078879 Hartree + # C : -37.84772413 +/- 0.00336400 Hartree + # N : -54.59351389 +/- 0.00167655 Hartree + # O : -75.07749480 +/- 0.00163902 Hartree + # F : -99.74200239 +/- 0.00161608 Hartree + # S : -398.08208201 +/- 0.00163902 Hartree + # Cl: -460.11176718 +/- 0.00151364 Hartree + # Br: -2573.97131567 +/- 0.00161608 Hartree + "LevelOfTheory(method='wb97mv2023',basis='def2tzvpd',software='qchem')": { + "H": -0.4933821648951652, + "C": -37.84772413025377, + "N": -54.59351389320949, + "O": -75.07749479762596, + "F": -99.74200238737181, + "S": -398.082082008687, + "Cl": -460.11176717720605, + "Br": -2573.971315673315, + }, + # LevelOfTheory(method='wb97xd2023',basis='def2tzvp',software='gaussian') + # H : -0.50065579 +/- 0.00155476 Hartree + # C : -37.84706210 +/- 0.00663069 Hartree + # N : -54.58499595 +/- 0.00330460 Hartree + # O : -75.07252406 +/- 0.00323063 Hartree + # F : -99.73955551 +/- 0.00318542 Hartree + # S : -398.11055304 +/- 0.00323063 Hartree + # Cl: -460.14678768 +/- 0.00298350 Hartree + # Br: -2574.17453360 +/- 0.00318542 Hartree + "LevelOfTheory(method='wb97xd2023',basis='def2tzvp',software='gaussian')": { + "H": -0.5006557872395249, + "C": -37.84706210301937, + "N": -54.584995947182875, + "O": -75.07252406126821, + "F": -99.73955550924293, + "S": -398.1105530401693, + "Cl": -460.1467876783656, + "Br": -2574.174533595486, + }, "LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem')": { - 'H': -0.49338216995809725, - 'C': -37.84772407774059, - 'N': -54.59351384873174, - 'O': -75.0774947462408, - 'F': -99.74200231175924, - 'S': -398.0820818202818, - 'Cl': -460.1117669506163, - 'Br': -2573.9713149056824 + "H": -0.49338216995809725, + "C": -37.84772407774059, + "N": -54.59351384873174, + "O": -75.0774947462408, + "F": -99.74200231175924, + "S": -398.0820818202818, + "Cl": -460.1117669506163, + "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 + "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 + "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'], - 'C': -37.785385 + SOC['C'], 'P': -340.817186 + SOC['P'], 'S': -397.657360 + SOC['S'] + "H": -0.499818 + SOC["H"], + "N": -54.520543 + SOC["N"], + "O": -74.987624 + SOC["O"], + "C": -37.785385 + SOC["C"], + "P": -340.817186 + SOC["P"], + "S": -397.657360 + SOC["S"], }, "LevelOfTheory(method='cbsqb3paraskevas',software='gaussian')": { - 'H': -0.499818 + SOC['H'], 'N': -54.520543 + SOC['N'], 'O': -74.987624 + SOC['O'], - 'C': -37.785385 + SOC['C'], 'P': -340.817186 + SOC['P'], 'S': -397.657360 + SOC['S'] + "H": -0.499818 + SOC["H"], + "N": -54.520543 + SOC["N"], + "O": -74.987624 + SOC["O"], + "C": -37.785385 + SOC["C"], + "P": -340.817186 + SOC["P"], + "S": -397.657360 + SOC["S"], }, - "LevelOfTheory(method='m062x',basis='ccpvtz',software='gaussian')": { - 'H': -0.498135 + SOC['H'], 'N': -54.586780 + SOC['N'], 'O': -75.064242 + SOC['O'], - 'C': -37.842468 + SOC['C'], 'P': -341.246985 + SOC['P'], 'S': -398.101240 + SOC['S'] + "H": -0.498135 + SOC["H"], + "N": -54.586780 + SOC["N"], + "O": -75.064242 + SOC["O"], + "C": -37.842468 + SOC["C"], + "P": -341.246985 + SOC["P"], + "S": -398.101240 + SOC["S"], }, - "LevelOfTheory(method='g3',software='gaussian')": { - 'H': -0.5010030, 'N': -54.564343, 'O': -75.030991, 'C': -37.827717, 'P': -341.116432, 'S': -397.961110 + "H": -0.5010030, + "N": -54.564343, + "O": -75.030991, + "C": -37.827717, + "P": -341.116432, + "S": -397.961110, }, - # * indicates that the grid size used in the [QChem] electronic # structure calculation utilized 75 radial points and 434 angular points # (i.e,, this is specified in the $rem section of the [qchem] input file as: XC_GRID 000075000434) "LevelOfTheory(method='m08so',basis='mg3s*',software='qchem')": { - 'H': -0.5017321350 + SOC['H'], 'N': -54.5574039365 + SOC['N'], - 'O': -75.0382931348 + SOC['O'], 'C': -37.8245648740 + SOC['C'], - 'P': -341.2444299005 + SOC['P'], 'S': -398.0940312227 + SOC['S'] + "H": -0.5017321350 + SOC["H"], + "N": -54.5574039365 + SOC["N"], + "O": -75.0382931348 + SOC["O"], + "C": -37.8245648740 + SOC["C"], + "P": -341.2444299005 + SOC["P"], + "S": -398.0940312227 + SOC["S"], }, - "LevelOfTheory(method='klip_1')": { - 'H': -0.50003976 + SOC['H'], 'N': -54.53383153 + SOC['N'], 'O': -75.00935474 + SOC['O'], - 'C': -37.79266591 + SOC['C'] + "H": -0.50003976 + SOC["H"], + "N": -54.53383153 + SOC["N"], + "O": -75.00935474 + SOC["O"], + "C": -37.79266591 + SOC["C"], }, - # Klip QCI(tz,qz) "LevelOfTheory(method='klip_2')": { - 'H': -0.50003976 + SOC['H'], 'N': -54.53169400 + SOC['N'], 'O': -75.00714902 + SOC['O'], - 'C': -37.79060419 + SOC['C'] + "H": -0.50003976 + SOC["H"], + "N": -54.53169400 + SOC["N"], + "O": -75.00714902 + SOC["O"], + "C": -37.79060419 + SOC["C"], }, - # Klip QCI(dz,tz) "LevelOfTheory(method='klip_3')": { - 'H': -0.50005578 + SOC['H'], 'N': -54.53128140 + SOC['N'], 'O': -75.00356581 + SOC['O'], - 'C': -37.79025175 + SOC['C'] + "H": -0.50005578 + SOC["H"], + "N": -54.53128140 + SOC["N"], + "O": -75.00356581 + SOC["O"], + "C": -37.79025175 + SOC["C"], }, - # Klip CCSD(T)(tz,qz) "LevelOfTheory(method='klip_2_cc')": { - 'H': -0.50003976 + SOC['H'], 'O': -75.00681155 + SOC['O'], 'C': -37.79029443 + SOC['C'] + "H": -0.50003976 + SOC["H"], + "O": -75.00681155 + SOC["O"], + "C": -37.79029443 + SOC["C"], }, - "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12_htz',software='molpro')": { - 'H': -0.499946213243 + SOC['H'], 'N': -54.526406291655 + SOC['N'], - 'O': -74.995458316117 + SOC['O'], 'C': -37.788203485235 + SOC['C'] + "H": -0.499946213243 + SOC["H"], + "N": -54.526406291655 + SOC["N"], + "O": -74.995458316117 + SOC["O"], + "C": -37.788203485235 + SOC["C"], }, - "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12_hqz',software='molpro')": { - 'H': -0.499994558325 + SOC['H'], 'N': -54.526406291655 + SOC['N'], - 'O': -74.995458316117 + SOC['O'], 'C': -37.788203485235 + SOC['C'] + "H": -0.499994558325 + SOC["H"], + "N": -54.526406291655 + SOC["N"], + "O": -74.995458316117 + SOC["O"], + "C": -37.788203485235 + SOC["C"], }, - # We are assuming that SOC is included in the Bond Energy Corrections "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro')": { - 'H': -0.50000836574607, - 'C': -37.784271457731904, - 'N': -54.523156256858144, - 'O': -74.99320041804718, - 'F': -99.6511861642652, - 'S': -397.6625539051389, - 'Cl': -459.68886861844055 - }, - + "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': -0.5003554055415579, - 'C': -37.787690380768844, - 'N': -54.52874573314225, - 'O': -75.00314974528959, - 'F': -99.6658140570029, - 'S': -397.67549377693314, - 'Cl': -459.70521576925796 + "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')": { - 'H': -0.499994558325, 'N': -54.530515226371, 'O': -75.005600062003, - 'C': -37.789961656228, 'S': -397.676719774973 + "H": -0.499994558325, + "N": -54.530515226371, + "O": -75.005600062003, + "C": -37.789961656228, + "S": -397.676719774973, }, - "LevelOfTheory(method='ccsd(t)f12',basis='ccpcvdzf12',software='molpro')": { - 'H': -0.499811124128 + SOC['H'], 'N': -54.582137180344 + SOC['N'], - 'O': -75.053045547421 + SOC['O'], 'C': -37.840869118707 + SOC['C'] + "H": -0.499811124128 + SOC["H"], + "N": -54.582137180344 + SOC["N"], + "O": -75.053045547421 + SOC["O"], + "C": -37.840869118707 + SOC["C"], }, - "LevelOfTheory(method='ccsd(t)f12',basis='ccpcvtzf12',software='molpro')": { - 'H': -0.499946213243 + SOC['H'], 'N': -54.588545831900 + SOC['N'], - 'O': -75.065995072347 + SOC['O'], 'C': -37.844662139972 + SOC['C'] + "H": -0.499946213243 + SOC["H"], + "N": -54.588545831900 + SOC["N"], + "O": -75.065995072347 + SOC["O"], + "C": -37.844662139972 + SOC["C"], }, - "LevelOfTheory(method='ccsd(t)f12',basis='ccpcvqzf12',software='molpro')": { - 'H': -0.499994558325 + SOC['H'], 'N': -54.589137594139 + SOC['N'], - 'O': -75.067412234737 + SOC['O'], 'C': -37.844893820561 + SOC['C'] + "H": -0.499994558325 + SOC["H"], + "N": -54.589137594139 + SOC["N"], + "O": -75.067412234737 + SOC["O"], + "C": -37.844893820561 + SOC["C"], }, - "LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12(pp)',software='molpro')": { - 'H': -0.499946213243 + SOC['H'], 'N': -54.53000909621 + SOC['N'], - 'O': -75.004127673424 + SOC['O'], 'C': -37.789862146471 + SOC['C'], - 'S': -397.675447487865 + SOC['S'], 'I': -294.81781766 + SOC['I'] + "H": -0.499946213243 + SOC["H"], + "N": -54.53000909621 + SOC["N"], + "O": -75.004127673424 + SOC["O"], + "C": -37.789862146471 + SOC["C"], + "S": -397.675447487865 + SOC["S"], + "I": -294.81781766 + SOC["I"], }, - # ccsd(t)/aug-cc-pvtz(-pp) atomic energies were fit to a set of 8 small molecules: # CH4, CH3OH, H2S, H2O, SO2, HI, I2, CH3I "LevelOfTheory(method='ccsd(t)',basis='augccpvtz(pp)')": { - 'H': -0.499821176024 + SOC['H'], 'O': -74.96738492 + SOC['O'], - 'C': -37.77385697 + SOC['C'], 'S': -397.6461604 + SOC['S'], - 'I': -294.7958443 + SOC['I'] + "H": -0.499821176024 + SOC["H"], + "O": -74.96738492 + SOC["O"], + "C": -37.77385697 + SOC["C"], + "S": -397.6461604 + SOC["S"], + "I": -294.7958443 + SOC["I"], }, - # note that all atom corrections but S are fitted, the correction for S is calculated "LevelOfTheory(method='ccsd(t)f12',basis='augccpvdz',software='molpro')": { - 'H': -0.499459066131 + SOC['H'], 'N': -54.524279516472 + SOC['N'], - 'O': -74.992097308083 + SOC['O'], 'C': -37.786694171716 + SOC['C'], - 'S': -397.648733842400 + SOC['S'] + "H": -0.499459066131 + SOC["H"], + "N": -54.524279516472 + SOC["N"], + "O": -74.992097308083 + SOC["O"], + "C": -37.786694171716 + SOC["C"], + "S": -397.648733842400 + SOC["S"], }, - "LevelOfTheory(method='ccsd(t)f12',basis='augccpvtz',software='molpro')": { - 'H': -0.499844820798 + SOC['H'], 'N': -54.527419359906 + SOC['N'], - 'O': -75.000001429806 + SOC['O'], 'C': -37.788504810868 + SOC['C'], - 'S': -397.666903000231 + SOC['S'] + "H": -0.499844820798 + SOC["H"], + "N": -54.527419359906 + SOC["N"], + "O": -75.000001429806 + SOC["O"], + "C": -37.788504810868 + SOC["C"], + "S": -397.666903000231 + SOC["S"], }, - "LevelOfTheory(method='ccsd(t)f12',basis='augccpvqz',software='molpro')": { - 'H': -0.499949526073 + SOC['H'], 'N': -54.529569719016 + SOC['N'], - 'O': -75.004026586610 + SOC['O'], 'C': -37.789387892348 + SOC['C'], - 'S': -397.671214204994 + SOC['S'] + "H": -0.499949526073 + SOC["H"], + "N": -54.529569719016 + SOC["N"], + "O": -75.004026586610 + SOC["O"], + "C": -37.789387892348 + SOC["C"], + "S": -397.671214204994 + SOC["S"], }, - "LevelOfTheory(method='ccsd(t)f12b',basis='ccpvdzf12',software='molpro')": { - 'H': -0.499811124128 + SOC['H'], 'N': -54.523269942190 + SOC['N'], - 'O': -74.990725918500 + SOC['O'], 'C': -37.785409916465 + SOC['C'], - 'S': -397.658155086033 + SOC['S'] + "H": -0.499811124128 + SOC["H"], + "N": -54.523269942190 + SOC["N"], + "O": -74.990725918500 + SOC["O"], + "C": -37.785409916465 + SOC["C"], + "S": -397.658155086033 + SOC["S"], }, - "LevelOfTheory(method='ccsd(t)f12b',basis='ccpvtzf12',software='molpro')": { - 'H': -0.499946213243 + SOC['H'], 'N': -54.528135889213 + SOC['N'], - 'O': -75.001094055506 + SOC['O'], 'C': -37.788233578503 + SOC['C'], - 'S': -397.671745425929 + SOC['S'] + "H": -0.499946213243 + SOC["H"], + "N": -54.528135889213 + SOC["N"], + "O": -75.001094055506 + SOC["O"], + "C": -37.788233578503 + SOC["C"], + "S": -397.671745425929 + SOC["S"], }, - "LevelOfTheory(method='ccsd(t)f12b',basis='ccpvqzf12',software='molpro')": { - 'H': -0.499994558325 + SOC['H'], 'N': -54.529425753163 + SOC['N'], - 'O': -75.003820485005 + SOC['O'], 'C': -37.789006506290 + SOC['C'], - 'S': -397.674145126931 + SOC['S'] + "H": -0.499994558325 + SOC["H"], + "N": -54.529425753163 + SOC["N"], + "O": -75.003820485005 + SOC["O"], + "C": -37.789006506290 + SOC["C"], + "S": -397.674145126931 + SOC["S"], }, - "LevelOfTheory(method='ccsd(t)f12b',basis='ccpcvdzf12',software='molpro')": { - 'H': -0.499811124128 + SOC['H'], 'N': -54.578602780288 + SOC['N'], - 'O': -75.048064317367 + SOC['O'], 'C': -37.837592033417 + SOC['C'] + "H": -0.499811124128 + SOC["H"], + "N": -54.578602780288 + SOC["N"], + "O": -75.048064317367 + SOC["O"], + "C": -37.837592033417 + SOC["C"], }, - "LevelOfTheory(method='ccsd(t)f12b',basis='ccpcvtzf12',software='molpro')": { - 'H': -0.499946213243 + SOC['H'], 'N': -54.586402551258 + SOC['N'], - 'O': -75.062767632757 + SOC['O'], 'C': -37.842729156944 + SOC['C'] + "H": -0.499946213243 + SOC["H"], + "N": -54.586402551258 + SOC["N"], + "O": -75.062767632757 + SOC["O"], + "C": -37.842729156944 + SOC["C"], }, - "LevelOfTheory(method='ccsd(t)f12b',basis='ccpcvqzf12',software='molpro')": { - 'H': -0.49999456 + SOC['H'], 'N': -54.587781507581 + SOC['N'], - 'O': -75.065397706471 + SOC['O'], 'C': -37.843634971592 + SOC['C'] + "H": -0.49999456 + SOC["H"], + "N": -54.587781507581 + SOC["N"], + "O": -75.065397706471 + SOC["O"], + "C": -37.843634971592 + SOC["C"], }, - "LevelOfTheory(method='ccsd(t)f12b',basis='augccpvdz',software='molpro')": { - 'H': -0.499459066131 + SOC['H'], 'N': -54.520475581942 + SOC['N'], - 'O': -74.986992215049 + SOC['O'], 'C': -37.783294495799 + SOC['C'] + "H": -0.499459066131 + SOC["H"], + "N": -54.520475581942 + SOC["N"], + "O": -74.986992215049 + SOC["O"], + "C": -37.783294495799 + SOC["C"], }, - "LevelOfTheory(method='ccsd(t)f12b',basis='augccpvtz',software='molpro')": { - 'H': -0.499844820798 + SOC['H'], 'N': -54.524927371700 + SOC['N'], - 'O': -74.996328829705 + SOC['O'], 'C': -37.786320700792 + SOC['C'] + "H": -0.499844820798 + SOC["H"], + "N": -54.524927371700 + SOC["N"], + "O": -74.996328829705 + SOC["O"], + "C": -37.786320700792 + SOC["C"], }, - "LevelOfTheory(method='ccsd(t)f12b',basis='augccpvqz',software='molpro')": { - 'H': -0.499949526073 + SOC['H'], 'N': -54.528189769291 + SOC['N'], - 'O': -75.001879610563 + SOC['O'], 'C': -37.788165047059 + SOC['C'] + "H": -0.499949526073 + SOC["H"], + "N": -54.528189769291 + SOC["N"], + "O": -75.001879610563 + SOC["O"], + "C": -37.788165047059 + SOC["C"], }, - "LevelOfTheory(method='mp2',basis='ccpvdz')": { - 'H': -0.49927840 + SOC['H'], 'N': -54.46141996 + SOC['N'], 'O': -74.89408254 + SOC['O'], - 'C': -37.73792713 + SOC['C'] + "H": -0.49927840 + SOC["H"], + "N": -54.46141996 + SOC["N"], + "O": -74.89408254 + SOC["O"], + "C": -37.73792713 + SOC["C"], }, - "LevelOfTheory(method='mp2',basis='ccpvtz')": { - 'H': -0.49980981 + SOC['H'], 'N': -54.49615972 + SOC['N'], 'O': -74.95506980 + SOC['O'], - 'C': -37.75833104 + SOC['C'] + "H": -0.49980981 + SOC["H"], + "N": -54.49615972 + SOC["N"], + "O": -74.95506980 + SOC["O"], + "C": -37.75833104 + SOC["C"], }, - "LevelOfTheory(method='mp2',basis='ccpvqz')": { - 'H': -0.49994557 + SOC['H'], 'N': -54.50715868 + SOC['N'], 'O': -74.97515364 + SOC['O'], - 'C': -37.76533215 + SOC['C'] + "H": -0.49994557 + SOC["H"], + "N": -54.50715868 + SOC["N"], + "O": -74.97515364 + SOC["O"], + "C": -37.76533215 + SOC["C"], }, - "LevelOfTheory(method='ccsdf12',basis='ccpvdzf12',software='molpro')": { - 'H': -0.499811124128 + SOC['H'], 'N': -54.524325513811 + SOC['N'], - 'O': -74.992326577897 + SOC['O'], 'C': -37.786213495943 + SOC['C'] + "H": -0.499811124128 + SOC["H"], + "N": -54.524325513811 + SOC["N"], + "O": -74.992326577897 + SOC["O"], + "C": -37.786213495943 + SOC["C"], }, - "LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12_noscale',software='molpro')": { - 'H': -0.499811124128 + SOC['H'], 'N': -54.526026290887 + SOC['N'], - 'O': -74.994751897699 + SOC['O'], 'C': -37.787881871511 + SOC['C'] + "H": -0.499811124128 + SOC["H"], + "N": -54.526026290887 + SOC["N"], + "O": -74.994751897699 + SOC["O"], + "C": -37.787881871511 + SOC["C"], }, - "LevelOfTheory(method='pbepbe',basis='6311++g(d,p)',software='gaussian')": { - 'H': -0.499812273282 + SOC['H'], 'N': -54.5289567564 + SOC['N'], - 'O': -75.0033596764 + SOC['O'], 'C': -37.7937388736 + SOC['C'] - }, - - "LevelOfTheory(method='fci',basis='ccpvdz')": { - 'C': -37.789527 + SOC['C'] - }, - - "LevelOfTheory(method='fci',basis='ccpvtz')": { - 'C': -37.781266669684 + SOC['C'] - }, - - "LevelOfTheory(method='fci',basis='ccpvqz')": { - 'C': -37.787052110598 + SOC['C'] - }, - + "H": -0.499812273282 + SOC["H"], + "N": -54.5289567564 + SOC["N"], + "O": -75.0033596764 + SOC["O"], + "C": -37.7937388736 + SOC["C"], + }, + "LevelOfTheory(method='fci',basis='ccpvdz')": {"C": -37.789527 + SOC["C"]}, + "LevelOfTheory(method='fci',basis='ccpvtz')": {"C": -37.781266669684 + SOC["C"]}, + "LevelOfTheory(method='fci',basis='ccpvqz')": {"C": -37.787052110598 + SOC["C"]}, # 'bmk/cbsb7' and 'bmk/6-311g(2d,d,p)' have the same corrections "LevelOfTheory(method='bmk',basis='cbsb7',software='gaussian')": { - 'H': -0.498618853119 + SOC['H'], 'N': -54.5697851544 + SOC['N'], - 'O': -75.0515210278 + SOC['O'], 'C': -37.8287310027 + SOC['C'], - 'P': -341.167615941 + SOC['P'], 'S': -398.001619915 + SOC['S'] + "H": -0.498618853119 + SOC["H"], + "N": -54.5697851544 + SOC["N"], + "O": -75.0515210278 + SOC["O"], + "C": -37.8287310027 + SOC["C"], + "P": -341.167615941 + SOC["P"], + "S": -398.001619915 + SOC["S"], }, "LevelOfTheory(method='bmk',basis='6311g(2d,d,p)',software='gaussian')": { - 'H': -0.498618853119 + SOC['H'], 'N': -54.5697851544 + SOC['N'], - 'O': -75.0515210278 + SOC['O'], 'C': -37.8287310027 + SOC['C'], - 'P': -341.167615941 + SOC['P'], 'S': -398.001619915 + SOC['S'] + "H": -0.498618853119 + SOC["H"], + "N": -54.5697851544 + SOC["N"], + "O": -75.0515210278 + SOC["O"], + "C": -37.8287310027 + SOC["C"], + "P": -341.167615941 + SOC["P"], + "S": -398.001619915 + SOC["S"], }, - # Fitted to small molecules "LevelOfTheory(method='b3lyp',basis='631g(d,p)',software='gaussian')": { - 'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242 + "H": -0.500426155, + "C": -37.850331697831, + "O": -75.0535872748806, + "S": -398.100820107242, }, - # Calculated atomic energies "LevelOfTheory(method='b3lyp',basis='6311+g(3df,2p)',software='gaussian')": { - 'H': -0.502155915123 + SOC['H'], 'C': -37.8574709934 + SOC['C'], - 'N': -54.6007233609 + SOC['N'], 'O': -75.0909131284 + SOC['O'], - 'P': -341.281730319 + SOC['P'], 'S': -398.134489850 + SOC['S'] + "H": -0.502155915123 + SOC["H"], + "C": -37.8574709934 + SOC["C"], + "N": -54.6007233609 + SOC["N"], + "O": -75.0909131284 + SOC["O"], + "P": -341.281730319 + SOC["P"], + "S": -398.134489850 + SOC["S"], }, - "LevelOfTheory(method='wb97xd',basis='augccpvtz',software='gaussian')": { - 'H': -0.502803 + SOC['H'], 'N': -54.585652 + SOC['N'], 'O': -75.068286 + SOC['O'], - 'C': -37.842014 + SOC['C'] + "H": -0.502803 + SOC["H"], + "N": -54.585652 + SOC["N"], + "O": -75.068286 + SOC["O"], + "C": -37.842014 + SOC["C"], }, - # Calculated atomic energies (unfitted) "LevelOfTheory(method='mrci+davidson',basis='augccpv(t+d)z',software='molpro')": { - 'H': -0.49982118 + SOC['H'], 'C': -37.78321274 + SOC['C'], 'N': -54.51729444 + SOC['N'], - 'O': -74.97847534 + SOC['O'], 'S': -397.6571654 + SOC['S'] + "H": -0.49982118 + SOC["H"], + "C": -37.78321274 + SOC["C"], + "N": -54.51729444 + SOC["N"], + "O": -74.97847534 + SOC["O"], + "S": -397.6571654 + SOC["S"], }, - } # 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': -0.37319831366523176, - 'C#N': -0.04394537008104246, - 'C#O': 0.6845507542289013, - 'C-C': 0.12602185168066687, - 'C-Cl': 0.4000395071268901, - 'C-F': 0.5386953055500939, - 'C-H': 0.03014784912580578, - 'C-N': 0.3022567343857892, - 'C-O': 0.22156464774957604, - 'C-S': 0.059041022372472614, - 'C=C': -0.049584091100670837, - 'C=N': -0.4428639989215071, - 'C=O': 0.05943900637676746, - 'C=S': -0.7758177193710785, - 'Cl-Cl': 0.1382704625282193, - 'Cl-F': 0.3846791604086004, - 'Cl-H': 0.19401601074149966, - 'Cl-N': 0.4109773959959559, - 'Cl-O': 0.2892748705965537, - 'Cl-S': 0.21784097251125079, - 'F-F': -0.6423018409407416, - 'F-H': 0.1102321131699, - 'F-O': -0.5555283888816168, - 'F-S': 0.8514568108157713, - 'H-H': -0.24061025875957348, - 'H-N': -0.2458184828878194, - 'H-O': 0.007966375791966561, - 'H-S': 0.6141296238226581, - 'N#N': 0.15991986841815756, - 'N-N': 1.2279613861249787, - 'N-O': 0.20879882425699858, - 'N=N': 0.44949205775999634, - 'N=O': -1.029059282226874, - 'O-O': -0.611163660061622, - 'O-S': -0.43698174359431335, - 'O=O': -2.8858691436809196, - 'O=S': 0.3100869947699715, - 'S-S': 0.10571953923531874, - 'S=S': -1.6070546530751422 + "C#C": -0.37319831366523176, + "C#N": -0.04394537008104246, + "C#O": 0.6845507542289013, + "C-C": 0.12602185168066687, + "C-Cl": 0.4000395071268901, + "C-F": 0.5386953055500939, + "C-H": 0.03014784912580578, + "C-N": 0.3022567343857892, + "C-O": 0.22156464774957604, + "C-S": 0.059041022372472614, + "C=C": -0.049584091100670837, + "C=N": -0.4428639989215071, + "C=O": 0.05943900637676746, + "C=S": -0.7758177193710785, + "Cl-Cl": 0.1382704625282193, + "Cl-F": 0.3846791604086004, + "Cl-H": 0.19401601074149966, + "Cl-N": 0.4109773959959559, + "Cl-O": 0.2892748705965537, + "Cl-S": 0.21784097251125079, + "F-F": -0.6423018409407416, + "F-H": 0.1102321131699, + "F-O": -0.5555283888816168, + "F-S": 0.8514568108157713, + "H-H": -0.24061025875957348, + "H-N": -0.2458184828878194, + "H-O": 0.007966375791966561, + "H-S": 0.6141296238226581, + "N#N": 0.15991986841815756, + "N-N": 1.2279613861249787, + "N-O": 0.20879882425699858, + "N=N": 0.44949205775999634, + "N=O": -1.029059282226874, + "O-O": -0.611163660061622, + "O-S": -0.43698174359431335, + "O=O": -2.8858691436809196, + "O=S": 0.3100869947699715, + "S-S": 0.10571953923531874, + "S=S": -1.6070546530751422, }, - "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))": { - 'C#C': -0.7940736288861328, - 'C#N': -0.2736082180869344, - 'C#O': 1.215648303725274, - 'C-C': -0.006153161261658441, - 'C-Cl': 0.7595723077901367, - 'C-F': 0.4815204101380463, - 'C-H': 0.010156098370800108, - 'C-N': 0.10438905540134882, - 'C-O': 0.09987252247930076, - 'C-S': 0.4090396417072708, - 'C=C': -0.32837634513571645, - 'C=N': -0.6872690836499937, - 'C=O': -0.011879042720396643, - 'C=S': -0.45740929709171363, - 'Cl-Cl': -0.014451326911147977, - 'Cl-F': 0.6479093120532244, - 'Cl-H': 0.37650914650193457, - 'Cl-N': 0.5872703379266317, - 'Cl-O': 0.5095510277409292, - 'Cl-S': 0.646585596795355, - 'F-F': -0.7037812030852666, - 'F-H': 0.13879622147405257, - 'F-O': -0.5823379151756342, - 'F-S': 0.9474443582208304, - 'H-H': -0.00879296155638677, - 'H-N': -0.3973581320058072, - 'H-O': -0.05082328074118156, - 'H-S': 0.9006352849672502, - 'N#N': 0.6426432154389473, - 'N-N': 1.0261474051290596, - 'N-O': -0.03642922490749102, - 'N=N': 0.1708502331465831, - 'N=O': -0.8042125954300557, - 'O-O': -0.7325577965540944, - 'O-S': -0.18825122982916948, - 'O=O': -2.7021030234346695, - 'O=S': 0.9232025676598207, - 'S-S': 0.14102013117456597, - 'S=S': -0.9855656265939845 + "C#C": -0.7940736288861328, + "C#N": -0.2736082180869344, + "C#O": 1.215648303725274, + "C-C": -0.006153161261658441, + "C-Cl": 0.7595723077901367, + "C-F": 0.4815204101380463, + "C-H": 0.010156098370800108, + "C-N": 0.10438905540134882, + "C-O": 0.09987252247930076, + "C-S": 0.4090396417072708, + "C=C": -0.32837634513571645, + "C=N": -0.6872690836499937, + "C=O": -0.011879042720396643, + "C=S": -0.45740929709171363, + "Cl-Cl": -0.014451326911147977, + "Cl-F": 0.6479093120532244, + "Cl-H": 0.37650914650193457, + "Cl-N": 0.5872703379266317, + "Cl-O": 0.5095510277409292, + "Cl-S": 0.646585596795355, + "F-F": -0.7037812030852666, + "F-H": 0.13879622147405257, + "F-O": -0.5823379151756342, + "F-S": 0.9474443582208304, + "H-H": -0.00879296155638677, + "H-N": -0.3973581320058072, + "H-O": -0.05082328074118156, + "H-S": 0.9006352849672502, + "N#N": 0.6426432154389473, + "N-N": 1.0261474051290596, + "N-O": -0.03642922490749102, + "N=N": 0.1708502331465831, + "N=O": -0.8042125954300557, + "O-O": -0.7325577965540944, + "O-S": -0.18825122982916948, + "O=O": -2.7021030234346695, + "O=S": 0.9232025676598207, + "S-S": 0.14102013117456597, + "S=S": -0.9855656265939845, }, - "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": { - 'Br-Br': 3.3184897418778894, - 'Br-C': -0.6447457118766096, - 'Br-Cl': 2.5458979359916487, - 'Br-F': 3.9321266497717513, - 'Br-H': 3.1450731163630294, - 'Br-O': -7.328960869354291, - 'C#C': -19.75782127331025, - 'C#N': -7.499027151749764, - 'C#O': -18.475225675145023, - 'C-C': -6.498460645920902, - 'C-Cl': -1.9238440096546874, - 'C-F': -1.9747353079897023, - 'C-H': 0.01729290032079855, - 'C-N': -1.7433898062480928, - 'C-O': -3.8525377364775215, - 'C-S': -5.419539134610862, - 'C=C': -12.998063133432941, - 'C=N': -5.027572638791928, - 'C=O': -6.801076987753849, - 'C=S': -5.654222632762431, - 'Cl-Cl': 1.3452682321784095, - 'Cl-F': 3.491738723755338, - 'Cl-H': 0.8075310212109841, - 'Cl-N': 11.423744786147633, - 'Cl-O': 5.488334623555848, - 'Cl-S': -3.0170592756249057, - 'F-F': 5.002957678305598, - 'F-H': -8.586384858108858, - 'F-O': 4.485916714230829, - 'F-S': -4.159578702518104, - 'H-H': 8.526122583518188, - 'H-N': 1.2169107867656828, - 'H-O': -3.8567427899343043, - 'H-S': 1.8235600781274208, - 'N#N': 2.7964223466789293, - 'N-N': 5.170147621733188, - 'N-O': 3.5592924696925587, - 'N=N': 8.731292427600357, - 'N=O': 5.09080676349987, - 'O-O': 2.565372397566582, - 'O-S': -8.578422244244877, - 'O=O': 1.3114212140745158, - 'O=S': -14.229024507889747, - 'S-S': -4.258008825508542, - 'S=S': -3.631460853989999 + "Br-Br": 3.3184897418778894, + "Br-C": -0.6447457118766096, + "Br-Cl": 2.5458979359916487, + "Br-F": 3.9321266497717513, + "Br-H": 3.1450731163630294, + "Br-O": -7.328960869354291, + "C#C": -19.75782127331025, + "C#N": -7.499027151749764, + "C#O": -18.475225675145023, + "C-C": -6.498460645920902, + "C-Cl": -1.9238440096546874, + "C-F": -1.9747353079897023, + "C-H": 0.01729290032079855, + "C-N": -1.7433898062480928, + "C-O": -3.8525377364775215, + "C-S": -5.419539134610862, + "C=C": -12.998063133432941, + "C=N": -5.027572638791928, + "C=O": -6.801076987753849, + "C=S": -5.654222632762431, + "Cl-Cl": 1.3452682321784095, + "Cl-F": 3.491738723755338, + "Cl-H": 0.8075310212109841, + "Cl-N": 11.423744786147633, + "Cl-O": 5.488334623555848, + "Cl-S": -3.0170592756249057, + "F-F": 5.002957678305598, + "F-H": -8.586384858108858, + "F-O": 4.485916714230829, + "F-S": -4.159578702518104, + "H-H": 8.526122583518188, + "H-N": 1.2169107867656828, + "H-O": -3.8567427899343043, + "H-S": 1.8235600781274208, + "N#N": 2.7964223466789293, + "N-N": 5.170147621733188, + "N-O": 3.5592924696925587, + "N=N": 8.731292427600357, + "N=O": 5.09080676349987, + "O-O": 2.565372397566582, + "O-S": -8.578422244244877, + "O=O": 1.3114212140745158, + "O=S": -14.229024507889747, + "S-S": -4.258008825508542, + "S=S": -3.631460853989999, }, - "LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem')": { - 'Br-Br': 2.849979178650586, - 'Br-C': 0.7381762723415655, - 'Br-Cl': 1.4764289266543953, - 'Br-F': 2.7336108440861704, - 'Br-H': 2.621866526877559, - 'Br-O': -2.5532834764130006, - 'C#C': -7.92496166307853, - 'C#N': -3.864663093893819, - 'C#O': -7.484067031104203, - 'C-C': -1.0817871087375186, - 'C-Cl': -0.5732704243120552, - 'C-F': 1.3719540592946495, - 'C-H': 0.07704003746021679, - 'C-N': 0.5919032459443995, - 'C-O': -1.2626115105817743, - 'C-S': -1.2805399168193157, - 'C=C': -3.890848609981227, - 'C=N': -1.5036825315665, - 'C=O': -2.9505302757552596, - 'C=S': -3.7136643912288623, - 'Cl-Cl': 0.136962629607007, - 'Cl-F': 1.043801519750975, - 'Cl-H': 0.3209061926667829, - 'Cl-N': 1.254243872961764, - 'Cl-O': -1.2050377287736824, - 'Cl-S': -0.353190509282856, - 'F-F': 1.2363169265407195, - 'F-H': -1.4703521420571022, - 'F-O': -0.008583994665357622, - 'F-S': 0.3093056813192921, - 'H-H': 0.16749830148486178, - 'H-N': 0.7806156486742294, - 'H-O': -1.2446586747155781, - 'H-S': 1.186472823080999, - 'N#N': -0.15105524935670453, - 'N-N': 3.437416216021716, - 'N-O': 1.4467328418363092, - 'N=N': 2.786466016509395, - 'N=O': -2.389849264267907, - 'O-O': -2.27124059610634, - 'O-S': -2.6554640707366945, - 'O=O': -9.840434624890442, - 'O=S': -3.470457647257026, - 'S-S': -1.3273180651577856, - 'S=S': -6.864453512935457 + "Br-Br": 2.849979178650586, + "Br-C": 0.7381762723415655, + "Br-Cl": 1.4764289266543953, + "Br-F": 2.7336108440861704, + "Br-H": 2.621866526877559, + "Br-O": -2.5532834764130006, + "C#C": -7.92496166307853, + "C#N": -3.864663093893819, + "C#O": -7.484067031104203, + "C-C": -1.0817871087375186, + "C-Cl": -0.5732704243120552, + "C-F": 1.3719540592946495, + "C-H": 0.07704003746021679, + "C-N": 0.5919032459443995, + "C-O": -1.2626115105817743, + "C-S": -1.2805399168193157, + "C=C": -3.890848609981227, + "C=N": -1.5036825315665, + "C=O": -2.9505302757552596, + "C=S": -3.7136643912288623, + "Cl-Cl": 0.136962629607007, + "Cl-F": 1.043801519750975, + "Cl-H": 0.3209061926667829, + "Cl-N": 1.254243872961764, + "Cl-O": -1.2050377287736824, + "Cl-S": -0.353190509282856, + "F-F": 1.2363169265407195, + "F-H": -1.4703521420571022, + "F-O": -0.008583994665357622, + "F-S": 0.3093056813192921, + "H-H": 0.16749830148486178, + "H-N": 0.7806156486742294, + "H-O": -1.2446586747155781, + "H-S": 1.186472823080999, + "N#N": -0.15105524935670453, + "N-N": 3.437416216021716, + "N-O": 1.4467328418363092, + "N=N": 2.786466016509395, + "N=O": -2.389849264267907, + "O-O": -2.27124059610634, + "O-S": -2.6554640707366945, + "O=O": -9.840434624890442, + "O=S": -3.470457647257026, + "S-S": -1.3273180651577856, + "S=S": -6.864453512935457, }, - # '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')": {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}, - "LevelOfTheory(method='ccsd(t)f12',basis='ccpvtzf12',software='molpro')": {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}, - "LevelOfTheory(method='ccsd(t)f12',basis='ccpvqzf12',software='molpro')": { - 'C-H': -0.08, 'C-C': -0.26, 'C=C': -1.01, 'C#C': -1.66, - 'O-H': 0.07, 'C-O': 0.25, 'C=O': -0.03, 'O-O': 0.26, 'C-N': -0.20, - 'C=N': -0.30, 'C#N': -1.33, 'N-O': 1.01, 'N_O': -0.03, 'N=O': -0.26, - 'N-H': 0.06, 'N-N': -0.23, 'N=N': -0.37, 'N#N': -0.64 + "C-H": -0.08, + "C-C": -0.26, + "C=C": -1.01, + "C#C": -1.66, + "O-H": 0.07, + "C-O": 0.25, + "C=O": -0.03, + "O-O": 0.26, + "C-N": -0.20, + "C=N": -0.30, + "C#N": -1.33, + "N-O": 1.01, + "N_O": -0.03, + "N=O": -0.26, + "N-H": 0.06, + "N-N": -0.23, + "N=N": -0.37, + "N#N": -0.64, }, - "LevelOfTheory(method='cbsqb3',software='gaussian')": { - 'C-H': -0.11, 'C-C': -0.30, 'C=C': -0.08, 'C#C': -0.64, 'O-H': 0.02, 'C-O': 0.33, 'C=O': 0.55, + "C-H": -0.11, + "C-C": -0.30, + "C=C": -0.08, + "C#C": -0.64, + "O-H": 0.02, + "C-O": 0.33, + "C=O": 0.55, # Table IX: Petersson GA (1998) J. of Chemical Physics, DOI: 10.1063/1.477794 - 'N-H': -0.42, 'C-N': -0.13, 'C#N': -0.89, 'C-F': 0.55, 'C-Cl': 1.29, 'S-H': 0.0, 'C-S': 0.43, - 'O=S': -0.78, - 'N=O': 1.11, 'N-N': -1.87, 'N=N': -1.58, 'N-O': 0.35, + "N-H": -0.42, + "C-N": -0.13, + "C#N": -0.89, + "C-F": 0.55, + "C-Cl": 1.29, + "S-H": 0.0, + "C-S": 0.43, + "O=S": -0.78, + "N=O": 1.11, + "N-N": -1.87, + "N=N": -1.58, + "N-O": 0.35, # Table 2: Ashcraft R (2007) J. Phys. Chem. B; DOI: 10.1021/jp073539t - 'N#N': -2.0, 'O=O': -0.2, 'H-H': 1.1, # Unknown source + "N#N": -2.0, + "O=O": -0.2, + "H-H": 1.1, # Unknown source }, - "LevelOfTheory(method='cbsqb3paraskevas',software='gaussian')": { # NOTE: The Paraskevas corrections are inaccurate for non-oxygenated hydrocarbons, # and may do poorly in combination with the Petersson corrections - 'C-C': -0.495, 'C-H': -0.045, 'C=C': -0.825, 'C-O': 0.378, 'C=O': 0.743, 'O-H': -0.423, + "C-C": -0.495, + "C-H": -0.045, + "C=C": -0.825, + "C-O": 0.378, + "C=O": 0.743, + "O-H": -0.423, # Table2: Paraskevas, PD (2013). Chemistry-A European J., DOI: 10.1002/chem.201301381 - 'C#C': -0.64, 'C#N': -0.89, 'C-S': 0.43, 'O=S': -0.78, 'S-H': 0.0, 'C-N': -0.13, 'C-Cl': 1.29, - 'C-F': 0.55, # Table IX: Petersson GA (1998) J. of Chemical Physics, DOI: 10.1063/1.477794 - 'N-H': -0.42, 'N=O': 1.11, 'N-N': -1.87, 'N=N': -1.58, 'N-O': 0.35, + "C#C": -0.64, + "C#N": -0.89, + "C-S": 0.43, + "O=S": -0.78, + "S-H": 0.0, + "C-N": -0.13, + "C-Cl": 1.29, + "C-F": 0.55, # Table IX: Petersson GA (1998) J. of Chemical Physics, DOI: 10.1063/1.477794 + "N-H": -0.42, + "N=O": 1.11, + "N-N": -1.87, + "N=N": -1.58, + "N-O": 0.35, # Table 2: Ashcraft R (2007) J. Phys. Chem. B; DOI: 10.1021/jp073539t - 'N#N': -2.0, 'O=O': -0.2, 'H-H': 1.1, # Unknown source + "N#N": -2.0, + "O=O": -0.2, + "H-H": 1.1, # Unknown source }, - # Identical corrections for 'b3lyp/cbsb7', 'b3lyp/6-311g(2d,d,p)', 'b3lyp/6-311+g(3df,2p)', 'b3lyp/6-31g(d,p)' "LevelOfTheory(method='b3lyp',basis='cbsb7',software='gaussian')": { - 'C-H': 0.25, 'C-C': -1.89, 'C=C': -0.40, 'C#C': -1.50, - 'O-H': -1.09, 'C-O': -1.18, 'C=O': -0.01, 'N-H': 1.36, 'C-N': -0.44, - 'C#N': 0.22, 'C-S': -2.35, 'O=S': -5.19, 'S-H': -0.52, + "C-H": 0.25, + "C-C": -1.89, + "C=C": -0.40, + "C#C": -1.50, + "O-H": -1.09, + "C-O": -1.18, + "C=O": -0.01, + "N-H": 1.36, + "C-N": -0.44, + "C#N": 0.22, + "C-S": -2.35, + "O=S": -5.19, + "S-H": -0.52, }, "LevelOfTheory(method='b3lyp',basis='6311g(2d,d,p)',software='gaussian')": { - 'C-H': 0.25, 'C-C': -1.89, 'C=C': -0.40, 'C#C': -1.50, - 'O-H': -1.09, 'C-O': -1.18, 'C=O': -0.01, 'N-H': 1.36, 'C-N': -0.44, - 'C#N': 0.22, 'C-S': -2.35, 'O=S': -5.19, 'S-H': -0.52, + "C-H": 0.25, + 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-0.39949332357812345, + "S-S": 0.5639370922718308, + "S=S": -0.682380656986219, + }, + "LevelOfTheory(method='m062x2023',basis='def2tzvp',software='gaussian')": { + "Br-Br": 3.429744659090102, + "Br-C": 1.6545485889284366, + "Br-Cl": 1.7142907683277278, + "Br-F": 2.2658348570979125, + "Br-H": 1.4952654036696131, + "Br-O": -2.73983038407014, + "C#C": -3.9047817565332297, + "C#N": -1.5300752489677072, + "C#O": -2.6209219311139584, + "C-C": -0.24746301450032143, + "C-Cl": 0.19636526436470433, + "C-F": 3.410224156902478, + "C-H": -0.09964335791797772, + "C-N": 1.4603163174971885, + "C-O": 0.8832746655426813, + "C-S": -0.5304185908118494, + "C=C": -1.8606239194745202, + "C=N": -1.1338124226391004, + "C=O": -1.619022224952623, + "C=S": -1.916174470276968, + "Cl-Cl": 0.503010450927933, + "Cl-F": 2.136230915985287, + "Cl-H": -0.5469306071556943, + "Cl-N": 1.3430977155247574, + "Cl-O": -1.4723536555219587, + "Cl-S": -0.509553182792621, + "F-F": 0.7726629144209081, + "F-H": 0.3672782344335701, + "F-O": -0.9413715557229175, + "F-S": 2.1582926244982157, + "H-H": 1.024339779643227, + "H-N": -0.09195534602742343, + "H-O": -0.15005444853360164, + "H-S": 0.4386941672781187, + "N#N": -0.2565204342752829, + "N-N": 3.0083645666772605, + "N-O": 1.3052026526381195, + "N=N": 1.7148026016752105, + "N=O": -4.6198686582691995, + "O-O": -3.391102601541552, + "O-S": -0.5430411883709482, + "O=O": -13.392374300456533, + "O=S": -3.51247621624198, + "S-S": -0.2867808330341139, + "S=S": -5.476068377604363, + }, + "LevelOfTheory(method='pbe1pbe2023',basis='def2tzvp',software='gaussian')": { + "Br-Br": 3.160134801240953, + "Br-C": 1.5891170152596266, + "Br-Cl": 1.718115418254066, + "Br-F": 1.5116208464258187, + "Br-H": 2.0191942239260214, + "Br-O": -4.274979415789412, + "C#C": -10.067665487825874, + "C#N": -5.205505941584992, + "C#O": -12.600790287770035, + "C-C": -0.08518198823086938, + "C-Cl": -0.08550943158177726, + "C-F": 1.3321324467225444, + "C-H": -0.6353084572809033, + "C-N": 2.2187143267832403, + "C-O": -0.7621039090865191, + "C-S": -0.6399224279659543, + "C=C": -3.6551410896361416, + "C=N": -0.5484777574178885, + "C=O": -4.245923492755485, + "C=S": -4.009298135801688, + "Cl-Cl": 0.5616568776247103, + "Cl-F": 0.6976087192059381, + "Cl-H": -0.09745420487609024, + "Cl-N": 4.405110342452262, + "Cl-O": -0.38264975416233526, + "Cl-S": 1.3354104921920222, + "F-F": 1.2505750302400769, + "F-H": -1.595921528720588, + "F-O": -0.40910053540076496, + "F-S": 0.8126610386525216, + "H-H": -0.062249970759114454, + "H-N": 0.8510598933018321, + "H-O": -1.5939287430720748, + "H-S": -0.1984513445939905, + "N#N": -0.9537562203773516, + "N-N": 5.822142540017102, + "N-O": 3.3554493841559916, + "N=N": 5.610266719969122, + "N=O": -1.9118686964677922, + "O-O": -1.8609895562683292, + "O-S": -1.786469649924569, + "O=O": -8.395885938590766, + "O=S": -3.862921705051701, + "S-S": -0.5373927758262487, + "S=S": -5.225148003169373, + }, + "LevelOfTheory(method='tpsstpss2023',basis='def2tzvp',software='gaussian')": { + "Br-Br": 3.305654550616759, + "Br-C": -0.05727528660907145, + "Br-Cl": 2.3761263461502997, + "Br-F": 2.120848419907242, + "Br-H": 2.0476506226668825, + "Br-O": -1.0997935013816484, + "C#C": -11.727954014852545, + "C#N": -4.936590806911296, + "C#O": -14.492230960463981, + "C-C": -4.267102307313112, + "C-Cl": -2.033906142706713, + "C-F": -3.2026754579375702, + "C-H": -0.5835221409186703, + "C-N": -1.3720772367628005, + "C-O": -2.9489145410358137, + "C-S": -3.5607880774371488, + "C=C": -6.407632356841511, + "C=N": -1.9098238790426274, + "C=O": -5.249838620654235, + "C=S": -4.822361681013005, + "Cl-Cl": 1.4636059975680087, + "Cl-F": 1.322830676429593, + "Cl-H": -0.19275699720874329, + "Cl-N": 7.1625698291250055, + "Cl-O": 2.6159876021208004, + "Cl-S": 0.02375539289852148, + "F-F": 2.872921958491552, + "F-H": -5.633177576546018, + "F-O": 3.4737694689759273, + "F-S": -2.581689243703967, + "H-H": 5.081754715743211, + "H-N": 0.5014882858015278, + "H-O": -3.1426589832202807, + "H-S": -0.4969695507597558, + "N#N": 0.43443087643958667, + "N-N": 5.116405402081436, + "N-O": 3.161954181174154, + "N=N": 6.961082649305189, + "N=O": 2.854000729401121, + "O-O": 3.7088719491954727, + "O-S": -3.6866923268570293, + "O=O": -0.12220233349439617, + "O=S": -3.8378075068842885, + "S-S": -1.5151915860787712, + "S=S": -1.749768539958074, + }, + "LevelOfTheory(method='wb97mv2023',basis='def2tzvpd',software='qchem')": { + "Br-Br": 3.141582479299774, + "Br-C": 1.639554260206417, + "Br-Cl": 1.6286724310473555, + "Br-F": 3.0166822668343674, + "Br-H": 1.982177664995783, + "Br-O": 0.04275401978713398, + "C#C": -3.1717397157929743, + "C#N": -1.0633066056556169, + "C#O": -1.1600692784334292, + "C-C": 0.014252623169268175, + "C-Cl": 0.10395569463041669, + "C-F": 1.5945260087989959, + "C-H": -0.02991058487671204, + "C-N": 0.9340428985023135, + "C-O": 0.015236186458294216, + "C-S": -0.22107913768914, + "C=C": -0.6483643220895527, + "C=N": -0.20572745989472555, + "C=O": -0.7732637114989037, + "C=S": -1.5372009523458168, + "Cl-Cl": 0.25340132435804535, + "Cl-F": 1.5791840699673472, + "Cl-H": -0.05717749671183725, + "Cl-N": 1.0243375166017996, + "Cl-O": 0.0010782136371266001, + "Cl-S": -0.24673103133295177, + "F-F": 0.6857342010242872, + "F-H": -0.770451924445311, + "F-O": 0.795022814426595, + "F-S": 1.0147438850219526, + "H-H": -0.45207789121610636, + "H-N": 0.22530087903954854, + "H-O": -0.18665998013097249, + "H-S": 0.7279682055687443, + "N#N": 0.4266926529304437, + "N-N": 2.5918235837232673, + "N-O": 1.0928525967897216, + "N=N": 0.8349533441037057, + "N=O": -2.5380909847502546, + "O-O": -1.2822539038091285, + "O-S": -1.2861775067488435, + "O=O": -9.168021980597509, + "O=S": -2.18756700393691, + "S-S": 0.13710935731962776, + "S=S": -3.297428933660899, + }, + "LevelOfTheory(method='wb97xd2023',basis='def2tzvp',software='gaussian')": { + "Br-Br": 2.9585184472615715, + "Br-C": 0.7891610772258629, + "Br-Cl": 1.7702965975878437, + "Br-F": 2.5823551057599605, + "Br-H": 2.403228751492449, + "Br-O": -3.6243516474330164, + "C#C": -8.059131721107171, + "C#N": -3.4509409111855183, + "C#O": -6.985590912375478, + "C-C": -0.6045111148538014, + "C-Cl": -0.857394403126926, + "C-F": 1.1804213854366754, + "C-H": -0.1734999058938592, + "C-N": 1.1459304236350345, + "C-O": -1.142471696990408, + "C-S": -1.3772039221627437, + "C=C": -3.452592291335914, + "C=N": -1.269601800683162, + "C=O": -2.6345351928572955, + "C=S": -3.7828916464195084, + "Cl-Cl": 0.39803960852632625, + "Cl-F": 0.9415518900851652, + "Cl-H": 0.0969492647413368, + "Cl-N": 2.1470385211271954, + "Cl-O": -0.9916667770133993, + "Cl-S": -0.5848239702837456, + "F-F": 1.0970281630553398, + "F-H": -1.323542548613382, + "F-O": -0.6475999540049119, + "F-S": -0.1896393130642669, + "H-H": 0.20633209141183748, + "H-N": 0.4860812336876893, + "H-O": -1.3356442656180472, + "H-S": 0.6665444832177948, + "N#N": -0.6214827613113917, + "N-N": 3.7494112911763042, + "N-O": 1.4360531683736724, + "N=N": 2.9646887272310924, + "N=O": -2.4898048752298974, + "O-O": -2.8303041507497038, + "O-S": -2.716736732063414, + "O=O": -8.634946258422353, + "O=S": -3.4539348658753446, + "S-S": -1.3276149373182218, + "S=S": -5.902725217701505, }, - } # 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': -0.6004599146970828, - 'Cl': -0.21285368087888518, - 'F': 0.20136534958427602, - 'H': 0.1409606206795142, - 'N': 0.44677472396061857, - 'O': 0.7724579645053421, - 'S': -0.1294113249415446 + "atom_corr": { + "C": -0.6004599146970828, + "Cl": -0.21285368087888518, + "F": 0.20136534958427602, + "H": 0.1409606206795142, + "N": 0.44677472396061857, + "O": 0.7724579645053421, + "S": -0.1294113249415446, }, - 'bond_corr_length': { - 'C': 57.600230521006345, - 'Cl': 72.75494140267224, - 'F': 2.7637442704545506e-39, - 'H': 0.04568584404132764, - 'N': 7.988043181948807, - 'O': 1.1170405486633287e-25, - 'S': 337.25420543898184 + "bond_corr_length": { + "C": 57.600230521006345, + "Cl": 72.75494140267224, + "F": 2.7637442704545506e-39, + "H": 0.04568584404132764, + "N": 7.988043181948807, + "O": 1.1170405486633287e-25, + "S": 337.25420543898184, }, - 'bond_corr_neighbor': { - 'C': -0.02675767045779017, - 'Cl': -0.026157341196276294, - 'F': -0.09738287356772249, - 'H': 0.08331791884967885, - 'N': -0.031799354286893795, - 'O': -0.04321158886089615, - 'S': -0.07172725215109269 + "bond_corr_neighbor": { + "C": -0.02675767045779017, + "Cl": -0.026157341196276294, + "F": -0.09738287356772249, + "H": 0.08331791884967885, + "N": -0.031799354286893795, + "O": -0.04321158886089615, + "S": -0.07172725215109269, }, - 'mol_corr': 0.3057912044551125 + "mol_corr": 0.3057912044551125, }, - "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))": { - 'atom_corr': { - 'C': -0.5464261912627, - 'Cl': -0.3331232529849068, - 'F': 0.09684535337591452, - 'H': 0.3093277751661718, - 'N': 0.4773300729311916, - 'O': 0.6949720732175282, - 'S': -0.9142689727759676 + "atom_corr": { + "C": -0.5464261912627, + "Cl": -0.3331232529849068, + "F": 0.09684535337591452, + "H": 0.3093277751661718, + "N": 0.4773300729311916, + "O": 0.6949720732175282, + "S": -0.9142689727759676, }, - 'bond_corr_length': { - 'C': 64.67678783352589, - 'Cl': 6.316147607205602, - 'F': 2.9969902462203326e-14, - 'H': 1.8496519952345347e-16, - 'N': 9.624991083595463, - 'O': 1.0824291132601096e-15, - 'S': 735.661291892654 + "bond_corr_length": { + "C": 64.67678783352589, + "Cl": 6.316147607205602, + "F": 2.9969902462203326e-14, + "H": 1.8496519952345347e-16, + "N": 9.624991083595463, + "O": 1.0824291132601096e-15, + "S": 735.661291892654, }, - 'bond_corr_neighbor': { - 'C': -0.024587039354705877, - 'Cl': -0.03540309101545116, - 'F': -0.016933453385969043, - 'H': 0.046660614206200754, - 'N': -0.0053021340471547, - 'O': -0.01078514461511072, - 'S': -0.13988268641251655 + "bond_corr_neighbor": { + "C": -0.024587039354705877, + "Cl": -0.03540309101545116, + "F": -0.016933453385969043, + "H": 0.046660614206200754, + "N": -0.0053021340471547, + "O": -0.01078514461511072, + "S": -0.13988268641251655, }, - 'mol_corr': 0.30287826305208276 + "mol_corr": 0.30287826305208276, }, - "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": { - 'atom_corr': { - 'Br': -4.262780823587865, - 'C': 4.999999999999999, - 'Cl': -4.999999999999999, - 'F': -4.999999999999999, - 'H': -1.0450492093486716, - 'N': -4.999999999999999, - 'O': -4.999999999999999, - 'S': -4.999999999999999 + "atom_corr": { + "Br": -4.262780823587865, + "C": 4.999999999999999, + "Cl": -4.999999999999999, + "F": -4.999999999999999, + "H": -1.0450492093486716, + "N": -4.999999999999999, + "O": -4.999999999999999, + "S": -4.999999999999999, }, - 'bond_corr_length': { - 'Br': 8692.219738590926, - 'C': 133.3489203999116, - 'Cl': 983.472669453573, - 'F': 98.4144446431002, - 'H': 0.9620481174299411, - 'N': 1.258833913444385e-27, - 'O': 356.54294878127047, - 'S': 4253.837243907855 + "bond_corr_length": { + "Br": 8692.219738590926, + "C": 133.3489203999116, + "Cl": 983.472669453573, + "F": 98.4144446431002, + "H": 0.9620481174299411, + "N": 1.258833913444385e-27, + "O": 356.54294878127047, + "S": 4253.837243907855, }, - 'bond_corr_neighbor': { - 'Br': -0.637372927288811, - 'C': 0.07497384490455655, - 'Cl': 0.412600941322612, - 'F': 0.44818650615117767, - 'H': -0.9999999999999999, - 'N': -0.2675044921389425, - 'O': -0.16343725217730817, - 'S': 0.11474046296004109 + "bond_corr_neighbor": { + "Br": -0.637372927288811, + "C": 0.07497384490455655, + "Cl": 0.412600941322612, + "F": 0.44818650615117767, + 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