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. 2021 Mar 25;6(14):9948–9959. doi: 10.1021/acsomega.1c00997

Table 4. MAE (kcal/mol) for Different Exchange-Correlation Functionals before and after Calibration in Set-2.

functionals MAE before calibration MAE after calibration MAE EC calibrated
PBE 4.13 2.48 1.91
B3LYP 5.07 2.58 1.99
PBE0 5.17 2.65 1.76
M06 4.42 2.49 1.81
SCAN 3.48 2.22 1.64
SCAN0 4.00 2.19 1.60
LC-ωPBE 4.42 2.48 1.74
B2PLYP 6.26 3.17 2.27