For details, see paper and supporting information.
Below, WTMAD-2 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 | 6.59 | 16.23 | 16.72 | 15.68 | 19.70 | 17.65 | 13.83 | |
PBEhPBE | 6.55 | 16.33 | 16.73 | 15.48 | 19.59 | 17.49 | 13.77 | |
revPBE | 6.81 | 19.57 | 12.77 | 35.30 | 33.36 | 34.35 | 20.53 | |
RPBE | 6.95 | 19.91 | 12.56 | 29.77 | 33.49 | 31.59 | 19.50 | |
PW91 | 6.65 | 16.11 | 17.51 | 15.09 | 19.36 | 17.18 | 13.74 | |
BLYP | 8.52 | 23.22 | 14.56 | 34.90 | 29.47 | 32.25 | 21.05 | |
BP86 | 6.93 | 17.37 | 16.06 | 32.71 | 24.14 | 28.52 | 18.33 | |
BPBE | 6.49 | 18.19 | 14.05 | 42.02 | 29.90 | 36.10 | 21.06 | |
OPBE | 7.15 | 20.76 | 11.26 | 59.02 | 50.65 | 54.92 | 28.76 | |
OLYP | 7.60 | 23.21 | 11.99 | 53.23 | 49.30 | 51.31 | 27.97 | |
XLYP | 8.77 | 23.92 | 14.65 | 28.50 | 29.01 | 28.75 | 19.87 | |
mPWLYP | 8.12 | 22.13 | 15.79 | 20.26 | 24.57 | 22.37 | 17.00 | |
PW91P86 | 7.29 | 15.21 | 20.31 | 15.04 | 17.52 | 16.26 | 13.79 | |
mPWPW91 | 6.51 | 17.36 | 15.34 | 24.55 | 24.43 | 24.49 | 16.51 | |
rPW86PBE | 7.36 | 19.50 | 14.15 | 17.19 | 19.60 | 18.37 | 14.55 | |
B97d | 7.91 | 23.77 | 11.65 | 36.06 | 34.97 | 35.53 | 21.87 | |
HCTH/407 | 7.14 | 22.57 | 10.93 | 25.21 | 37.69 | 31.31 | 19.68 | |
N12 | 5.80 | 16.21 | 13.68 | 33.18 | 26.60 | 29.96 | 18.05 | |
PKZB | 6.71 | 14.16 | 10.08 | 36.12 | 26.76 | 31.54 | 18.17 | |
TPSS | 6.30 | 18.07 | 14.60 | 22.11 | 22.66 | 22.38 | 15.63 | |
revTPSS | 6.64 | 15.85 | 13.95 | 20.01 | 18.54 | 19.29 | 14.07 | |
SCAN | 5.23 | 8.95 | 14.50 | 10.67 | 8.29 | 9.50 | 8.72 | |
τHCTH | 6.54 | 22.60 | 12.32 | 22.63 | 32.41 | 27.41 | 18.13 | |
M06L | 5.11 | 16.20 | 7.57 | 8.29 | 9.27 | 8.77 | 8.67 | |
M11L | 5.24 | 12.92 | 5.66 | 21.01 | 10.56 | 15.90 | 10.75 | |
MN12L | 4.48 | 10.80 | 5.89 | 16.00 | 18.43 | 17.19 | 10.71 | |
MN15L | 4.01 | 10.57 | 5.49 | 13.01 | 27.18 | 19.94 | 11.56 | |
B3LYP | 5.72 | 17.53 | 9.19 | 28.23 | 25.14 | 26.72 | 16.38 | |
B3PW91 | 4.37 | 14.14 | 8.20 | 33.82 | 25.52 | 29.76 | 16.48 | |
B3P86 | 4.73 | 13.35 | 9.83 | 26.80 | 20.81 | 23.87 | 14.35 | |
BHLYP | 6.14 | 13.35 | 9.39 | 22.76 | 21.59 | 22.19 | 14.07 | |
B1P86 | 4.41 | 12.10 | 8.50 | 27.21 | 19.98 | 23.68 | 13.80 | |
B1LYP | 6.02 | 17.33 | 7.63 | 29.18 | 25.45 | 27.36 | 16.49 | |
B1B95 | 3.92 | 12.51 | 6.72 | 29.30 | 17.33 | 23.44 | 13.39 | |
MPW1B95 | 3.59 | 10.78 | 5.93 | 16.35 | 12.99 | 14.71 | 9.45 | |
PW6B95 | 3.55 | 11.54 | 6.78 | 13.07 | 12.19 | 12.64 | 8.85 | |
MPWB1K | 4.09 | 9.68 | 4.24 | 15.40 | 12.28 | 13.87 | 8.88 | |
mPW1LYP | 5.44 | 16.48 | 8.13 | 18.05 | 21.39 | 19.68 | 13.20 | |
MPW1PW91 | 4.23 | 12.36 | 7.23 | 22.94 | 21.79 | 22.38 | 13.11 | |
PW1PW | 4.24 | 11.61 | 8.32 | 13.52 | 17.15 | 15.30 | 10.33 | |
MPW1KCIS | 5.12 | 15.66 | 10.43 | 24.15 | 25.64 | 24.88 | 15.32 | |
MPWKCIS1K | 4.60 | 11.84 | 5.43 | 22.49 | 23.37 | 22.92 | 13.12 | |
PBE0 | 4.34 | 11.57 | 8.63 | 15.42 | 17.94 | 16.65 | 10.93 | |
PBEh1PBE | 4.21 | 11.49 | 7.93 | 14.96 | 17.47 | 16.19 | 10.60 | |
PBE1KCIS | 4.58 | 13.49 | 9.00 | 15.13 | 20.75 | 17.87 | 11.84 | |
X3LYP | 5.29 | 16.60 | 8.84 | 21.19 | 22.28 | 21.72 | 14.07 | |
O3LYP | 6.04 | 15.69 | 12.79 | 21.97 | 25.18 | 23.54 | 15.39 | |
B97-1 | 4.23 | 14.14 | 7.55 | 12.78 | 18.26 | 15.46 | 10.70 | |
B97-2 | 4.38 | 16.23 | 6.50 | 28.06 | 27.62 | 27.85 | 15.84 | |
B98 | 4.23 | 14.65 | 7.56 | 16.43 | 20.65 | 18.49 | 11.98 | |
HISS | 4.91 | 10.67 | 5.02 | 13.68 | 16.50 | 15.06 | 9.87 | |
HSE03 | 4.44 | 11.97 | 8.07 | 14.09 | 17.56 | 15.79 | 10.61 | |
HSE06 | 4.22 | 11.75 | 8.15 | 14.49 | 17.52 | 15.97 | 10.59 | |
TPSSh | 5.45 | 15.83 | 11.24 | 21.72 | 21.80 | 21.76 | 14.32 | |
revTPSSh | 5.90 | 13.97 | 10.56 | 19.62 | 18.10 | 18.87 | 12.93 | |
TPSS0 | 5.11 | 13.07 | 7.46 | 21.46 | 20.67 | 21.08 | 13.01 | |
revTPSS0 | 5.48 | 11.67 | 6.75 | 19.31 | 17.45 | 18.40 | 11.75 | |
TPSS1KCIS | 5.06 | 16.21 | 9.53 | 20.39 | 22.97 | 21.65 | 14.00 | |
BMK | 3.42 | 8.18 | 4.26 | 31.61 | 10.15 | 21.11 | 11.29 | |
τHCTHhyb | 4.56 | 15.18 | 9.35 | 18.75 | 20.35 | 19.53 | 12.81 | |
M05 | 4.71 | 15.04 | 5.93 | 11.35 | 17.95 | 14.58 | 10.44 | |
M052X | 3.12 | 5.80 | 4.72 | 6.80 | 5.79 | 6.31 | 5.02 | |
M06 | 3.56 | 8.83 | 5.70 | 7.76 | 6.53 | 7.16 | 6.11 | |
M062X | 2.73 | 6.14 | 4.98 | 5.51 | 6.64 | 6.06 | 4.89 | |
M08HX | 2.75 | 5.67 | 3.32 | 7.11 | 8.55 | 7.82 | 5.30 | |
M11 | 3.15 | 7.27 | 4.44 | 10.08 | 11.12 | 10.59 | 6.92 | |
SOGGA11X | 3.73 | 11.77 | 4.28 | 25.40 | 14.19 | 19.92 | 11.50 | |
N12SX | 4.80 | 13.05 | 7.76 | 19.83 | 17.27 | 18.58 | 11.96 | |
MN12SX | 3.54 | 9.96 | 4.01 | 14.30 | 10.16 | 12.27 | 8.09 | |
MN15 | 2.95 | 6.37 | 4.02 | 5.55 | 10.84 | 8.14 | 5.69 | |
LC-ωhPBE | 4.32 | 10.01 | 5.83 | 22.02 | 17.55 | 19.83 | 11.57 | |
B2PLYP | 3.23 | 9.87 | 4.42 | 15.29 | 12.59 | 13.97 | 8.70 | |
B2GPPLYP | 2.44 | 7.26 | 2.73 | 11.11 | 8.91 | 10.03 | 6.26 | |
MPW2PLYP | 2.86 | 9.04 | 4.09 | 9.56 | 10.50 | 10.02 | 6.85 | |
PWPB95 | 2.43 | 7.38 | 3.43 | 12.28 | 8.69 | 10.52 | 6.56 | |
DSD-BLYP | 2.39 | 7.02 | 2.41 | 10.79 | 8.21 | 9.53 | 5.96 | |
DSD-PBEP86 | 1.78 | 5.62 | 2.77 | 6.45 | 5.59 | 6.03 | 4.21 | |
DSD-PBEB95 | 2.00 | 5.26 | 2.31 | 9.05 | 6.69 | 7.90 | 4.90 |