diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 369ac77ca3..6665691448 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -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