Methods | Mean (RMSE/RMSE1c) | |||
---|---|---|---|---|
H-bonded | Dispersion | Mixed | Halogen | |
CCSD(T)/CBS | −10.33 (−/−) | −3.94 (−/−) | −3.70 (−/−) | −3.43 (−/−) |
M062X/6-31G*(vac) (DFT1) | −12.23 (2.12/0.59) | −4.84 (1.11/0.45) | −4.86 (1.31/0.43) | −4.39 (1.85/0.53) |
M062X/6-31G*a (DFT2) | −9.23 (3.13/0.54) | −3.84 (1.01/0.47) | −3.79 (0.65/0.53) | −3.81 (1.31/0.52) |
M062X/6-31G*b (DFT3) | −9.96 (2.37/0.37) | −4.07 (0.78/0.47) | −4.05 (0.68/0.49) | −3.82 (1.22/0.49) |
M062X/6-31+G*a (DFT4) | −7.24 (4.78/0.76) | −3.22 (1.25/0.45) | −2.80 (1.18/0.43) | −2.91 (1.33/0.47) |
ωB97XD/6-31G*(vac) (DFT5) | −12.46 (2.20/0.42) | −5.37 (1.52/0.42) | −5.20 (1.58/0.51) | −3.98 (1.72/0.53) |
ωB97XD/6-31G*a (DFT6) | −9.37 (2.88/0.50) | −4.30 (1.38/0.64) | −4.01 (0.74/0.41) | −3.43 (1.25/0.55) |
ωB97XD/6-31G*b (DFT7) | −10.24 (2.06/0.34) | −4.61 (1.28/0.46) | −4.34 (0.86/0.40) | −3.53 (1.35/0.56) |
B3LYP/6-31G*a (DFT8) | −6.76 (5.10/0.57) | 0.23 (5.06/0.64) | −0.85 (3.09/0.60) | −2.23 (2.04/0.65) |
B3LYP-D3/6-31G*a (DFT9) | −8.94 (3.30/0.58) | −3.88 (1.32/0.42) | −3.74 (0.67/0.66) | −4.16 (1.24/0.57) |
PBE/6-31G*a (DFT10) | −8.27 (3.94/0.59) | −0.68 (4.08/0.55) | −1.72 (2.27/0.79) | −3.22 (1.80/0.56) |
PBE-D3/6-31G*a (DFT11) | −9.75 (2.99/0.59) | −3.54 (1.76/0.57) | −3.74 (0.70/0.58) | −4.45 (1.66/0.60) |