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add atom correction energies for xtb level of theory #721

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add atom correction energies for xtb level of theory #721

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18 changes: 18 additions & 0 deletions input/quantum_corrections/data.py
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Original file line number Diff line number Diff line change
Expand Up @@ -707,6 +707,24 @@
"N": -54.5192652543354 + SOC["N"],
"O": -74.9738328871232 + SOC["O"],
},
# H -0.40979900 +/- 0.01031923 Hartree
# C -1.85736994 +/- 0.04400909 Hartree
# N -2.70455349 +/- 0.02193326 Hartree
# O -3.86112872 +/- 0.02144227 Hartree
# F -4.62090202 +/- 0.02114219 Hartree
# S -3.15485428 +/- 0.02144227 Hartree
# Cl -4.49005158 +/- 0.01980203 Hartree
# Br -4.04705588 +/- 0.02114219 Hartree
"LevelOfTheory(method='gfn2-xTB',software='xtb') ": {
"H": -0.40979900330925223 + SOC["H"],
"C": -1.857369943690369 + SOC["C"],
"N": -2.7045534882318893 + SOC["N"],
"O": -3.8611287247911954 + SOC["O"],
"F": -4.620902022430788 + SOC["F"],
"S": -3.1548542838648657 + SOC["S"],
"Cl": -4.490051580163371 + SOC["Cl"],
"Br": -4.047055878763312 + SOC["Br"],
},
}

# Petersson-type bond additivity correction parameters
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