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. Author manuscript; available in PMC: 2021 Dec 7.
Published in final edited form as: Phys Chem Chem Phys. 2020 Dec 7;22(46):27084–27095. doi: 10.1039/d0cp04694a

Table 3.

Variation of MAE in spin-state splitting (ΔELS-HS, in kcal/mol) as the F0 parameter (in Hartree) increases in DFTB3+U; also shown is the MAE for xTB. a

M F0 0 0.005 0.01 0.015 0.02 0.025 0.03 0.035 0.04 0.045 0.05 xTB
Ni(II) MAE 21.8 19.9 18.4 15.8 14.6 14.2 13.9 13.8 14.0 14.9 16.8 18.7
Ni(III) MAE 17.3 16.6 15.5 13.9 12.7 11.5 9.9 9.0 8.6 8.9 9.4 19.6
a.

The reference value is OPBE/TZP.