For details, see paper and supporting information.
Below, WTMAD-1 values for different density functionals without dispersion correction are shown.
All values are based on calculations with the (aug-)def2-QZVP basis sets and are given in kcal/mol.
Functional | basic + small | iso. + large | barriers | intermol. NCIs | intramol. NCIs | all NCIs | GMTKN55 | |
PBE | 5.44 | 7.32 | 6.98 | 10.17 | 11.68 | 10.82 | 8.00 | |
PBEhPBE | 5.48 | 7.41 | 6.85 | 10.02 | 11.62 | 10.71 | 7.97 | |
revPBE | 5.95 | 8.89 | 5.07 | 20.08 | 19.48 | 19.82 | 11.62 | |
RPBE | 6.02 | 9.04 | 4.81 | 17.72 | 19.51 | 18.49 | 11.12 | |
PW91 | 5.46 | 7.27 | 7.23 | 9.58 | 11.41 | 10.36 | 7.85 | |
BLYP | 7.54 | 10.67 | 5.19 | 19.19 | 17.71 | 18.56 | 11.96 | |
BP86 | 5.89 | 8.05 | 6.55 | 16.96 | 14.49 | 15.90 | 10.15 | |
BPBE | 5.68 | 8.38 | 6.04 | 22.00 | 17.67 | 20.14 | 11.69 | |
OPBE | 6.38 | 9.38 | 5.41 | 32.21 | 28.70 | 30.70 | 16.03 | |
OLYP | 7.05 | 10.34 | 4.63 | 30.03 | 28.48 | 29.37 | 15.80 | |
XLYP | 7.69 | 11.04 | 5.03 | 16.65 | 17.52 | 17.02 | 11.46 | |
mPWLYP | 7.02 | 10.06 | 5.56 | 12.24 | 14.83 | 13.35 | 9.75 | |
PW91P86 | 5.71 | 6.91 | 8.10 | 8.55 | 9.79 | 9.08 | 7.50 | |
mPWPW91 | 5.54 | 7.90 | 6.38 | 14.40 | 14.56 | 14.47 | 9.44 | |
rPW86PBE | 6.16 | 8.98 | 5.19 | 10.39 | 11.94 | 11.06 | 8.37 | |
B97d | 7.25 | 10.73 | 4.53 | 20.53 | 20.56 | 20.54 | 12.55 | |
HCTH/407 | 6.54 | 10.07 | 4.34 | 14.39 | 21.97 | 17.64 | 11.07 | |
N12 | 5.55 | 7.28 | 6.17 | 18.02 | 15.67 | 17.02 | 10.29 | |
PKZB | 5.55 | 7.33 | 3.78 | 19.68 | 13.83 | 17.17 | 10.05 | |
TPSS | 5.17 | 8.32 | 5.56 | 13.20 | 13.59 | 13.37 | 8.87 | |
revTPSS | 5.01 | 7.35 | 4.95 | 11.74 | 11.19 | 11.50 | 7.87 | |
SCAN | 4.74 | 4.89 | 6.12 | 6.21 | 4.94 | 5.66 | 5.29 | |
τHCTH | 6.11 | 9.87 | 5.27 | 14.51 | 19.02 | 16.44 | 10.56 | |
M06L | 4.46 | 7.92 | 3.31 | 3.45 | 5.22 | 4.21 | 4.78 | |
M11L | 5.01 | 7.00 | 2.99 | 7.85 | 5.28 | 6.75 | 5.74 | |
MN12L | 4.84 | 6.18 | 3.76 | 5.93 | 9.05 | 7.27 | 5.85 | |
MN15L | 3.42 | 6.15 | 3.51 | 8.95 | 13.67 | 10.97 | 6.76 | |
B3LYP | 5.32 | 7.84 | 3.23 | 15.55 | 15.27 | 15.43 | 9.33 | |
B3PW91 | 4.16 | 6.26 | 3.76 | 17.77 | 15.15 | 16.64 | 9.22 | |
B3P86 | 4.28 | 5.94 | 4.24 | 13.94 | 12.48 | 13.31 | 8.00 | |
BHLYP | 4.73 | 6.09 | 4.25 | 12.66 | 13.39 | 12.98 | 8.04 | |
B1P86 | 4.02 | 5.34 | 3.82 | 13.93 | 12.00 | 13.11 | 7.68 | |
B1LYP | 5.36 | 7.76 | 2.78 | 16.05 | 15.50 | 15.81 | 9.42 | |
B1B95 | 3.57 | 5.42 | 3.02 | 14.71 | 9.79 | 12.60 | 7.25 | |
MPW1B95 | 3.27 | 4.57 | 2.74 | 8.65 | 7.21 | 8.03 | 5.23 | |
PW6B95 | 3.22 | 4.92 | 2.53 | 7.28 | 6.85 | 7.09 | 4.89 | |
MPWB1K | 3.24 | 4.34 | 2.35 | 7.95 | 6.71 | 7.42 | 4.90 | |
mPW1LYP | 4.96 | 7.29 | 2.86 | 10.74 | 13.15 | 11.77 | 7.68 | |
MPW1PW91 | 3.80 | 5.38 | 3.48 | 13.04 | 12.94 | 13.00 | 7.53 | |
PW1PW | 3.68 | 5.05 | 3.91 | 8.70 | 10.21 | 9.34 | 6.10 | |
MPW1KCIS | 4.61 | 6.83 | 4.34 | 14.12 | 15.25 | 14.61 | 8.76 | |
MPWKCIS1K | 3.80 | 5.12 | 2.66 | 12.74 | 14.02 | 13.29 | 7.49 | |
PBE0 | 3.75 | 5.09 | 3.93 | 9.55 | 10.65 | 10.02 | 6.39 | |
PBEh1PBE | 3.69 | 5.05 | 3.73 | 9.39 | 10.39 | 9.82 | 6.26 | |
PBE1KCIS | 4.08 | 5.73 | 3.81 | 9.57 | 12.47 | 10.81 | 6.89 | |
X3LYP | 4.97 | 7.32 | 3.19 | 12.37 | 13.60 | 12.89 | 8.15 | |
O3LYP | 5.10 | 6.85 | 5.62 | 13.15 | 14.77 | 13.84 | 8.79 | |
B97-1 | 3.75 | 5.63 | 3.02 | 8.26 | 11.05 | 9.45 | 6.14 | |
B97-2 | 4.05 | 6.65 | 2.89 | 15.78 | 16.33 | 16.02 | 8.89 | |
B98 | 3.94 | 5.95 | 3.07 | 10.12 | 12.43 | 11.11 | 6.89 | |
HISS | 3.84 | 5.18 | 3.08 | 8.62 | 9.97 | 9.20 | 6.01 | |
HSE03 | 3.89 | 5.26 | 3.77 | 9.13 | 10.45 | 9.70 | 6.31 | |
HSE06 | 3.71 | 5.21 | 3.82 | 9.25 | 10.43 | 9.75 | 6.28 | |
TPSSh | 4.50 | 7.17 | 4.33 | 12.79 | 12.91 | 12.84 | 8.10 | |
revTPSSh | 4.40 | 6.37 | 3.74 | 11.38 | 10.68 | 11.08 | 7.19 | |
TPSS0 | 3.95 | 5.71 | 3.07 | 12.34 | 12.16 | 12.27 | 7.30 | |
revTPSS0 | 3.87 | 5.21 | 2.52 | 11.00 | 10.09 | 10.61 | 6.49 | |
TPSS1KCIS | 4.40 | 7.18 | 3.78 | 12.38 | 13.59 | 12.90 | 8.02 | |
BMK | 3.30 | 3.18 | 2.23 | 13.65 | 6.59 | 10.63 | 5.94 | |
τHCTHhyb | 4.20 | 6.27 | 4.03 | 11.19 | 12.18 | 11.62 | 7.35 | |
M05 | 4.45 | 6.44 | 3.04 | 7.00 | 11.09 | 8.75 | 6.24 | |
M052X | 2.84 | 2.78 | 2.96 | 3.63 | 3.21 | 3.45 | 3.08 | |
M06 | 3.23 | 4.33 | 2.67 | 3.29 | 3.55 | 3.40 | 3.41 | |
M062X | 2.66 | 3.04 | 2.41 | 2.38 | 3.64 | 2.92 | 2.79 | |
M08HX | 2.48 | 2.90 | 1.99 | 3.22 | 4.76 | 3.88 | 3.02 | |
M11 | 2.92 | 3.37 | 2.74 | 3.96 | 6.29 | 4.96 | 3.75 | |
SOGGA11X | 3.06 | 4.76 | 2.03 | 12.33 | 9.09 | 10.94 | 6.22 | |
N12SX | 4.27 | 5.49 | 4.15 | 10.63 | 10.39 | 10.53 | 6.84 | |
MN12SX | 3.59 | 5.10 | 2.37 | 6.31 | 4.79 | 5.66 | 4.47 | |
MN15 | 3.00 | 3.31 | 2.21 | 3.21 | 5.50 | 4.19 | 3.41 | |
LC-ωhPBE | 3.48 | 4.82 | 3.22 | 11.86 | 10.35 | 11.21 | 6.62 | |
B2PLYP | 3.04 | 4.75 | 1.85 | 8.44 | 7.65 | 8.10 | 5.10 | |
B2GPPLYP | 2.23 | 3.47 | 1.38 | 6.20 | 5.48 | 5.89 | 3.72 | |
MPW2PLYP | 2.68 | 4.23 | 1.72 | 5.71 | 6.49 | 6.05 | 4.10 | |
PWPB95 | 2.17 | 3.28 | 1.52 | 6.50 | 4.73 | 5.74 | 3.63 | |
DSD-BLYP | 2.12 | 3.29 | 1.16 | 5.97 | 4.98 | 5.55 | 3.50 | |
DSD-PBEP86 | 1.60 | 2.36 | 1.40 | 3.74 | 3.33 | 3.57 | 2.45 | |
DSD-PBEB95 | 1.66 | 2.41 | 1.00 | 4.76 | 3.54 | 4.24 | 2.68 |