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 |