For details, see paper and supporting information.
Below, WTMAD-2 values for different density functionals with 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-D3(BJ) | 6.51 | 12.36 | 18.36 | 10.21 | 9.58 | 9.90 | 10.32 | |
PBEhPBE-D3(BJ) | 6.62 | 12.39 | 18.22 | 17.52 | 10.04 | 13.86 | 11.91 | |
revPBE-D3(BJ) | 5.54 | 10.50 | 15.79 | 6.19 | 7.99 | 7.07 | 8.27 | |
RPBE-D3(BJ) | 6.64 | 10.02 | 17.74 | 14.17 | 8.18 | 11.24 | 10.43 | |
PW91-D3(BJ) | 6.51 | 13.37 | 18.44 | 12.01 | 10.80 | 11.42 | 11.09 | |
BLYP-D3(BJ) | 6.88 | 14.56 | 15.55 | 7.10 | 8.04 | 7.56 | 9.51 | |
BP86-D3(BJ) | 6.30 | 10.70 | 18.51 | 12.78 | 11.06 | 11.94 | 10.81 | |
BPBE-D3(BJ) | 5.82 | 10.41 | 17.08 | 11.53 | 10.31 | 10.93 | 10.03 | |
OPBE-D3(BJ) | 8.23 | 14.52 | 17.60 | 8.28 | 12.02 | 10.11 | 11.19 | |
OLYP-D3(BJ) | 5.99 | 9.67 | 16.32 | 7.03 | 8.99 | 7.99 | 8.71 | |
XLYP-D3(BJ) | 7.28 | 13.58 | 16.30 | 16.80 | 7.42 | 12.21 | 11.41 | |
mPWLYP-D3(BJ) | 7.29 | 17.13 | 16.07 | 8.83 | 9.58 | 9.20 | 10.77 | |
PW91P86-D3(0) | 7.20 | 13.17 | 21.07 | 18.79 | 12.34 | 15.64 | 13.29 | |
mPWPW91-D3(BJ) | 6.20 | 11.04 | 17.99 | 11.04 | 9.35 | 10.21 | 10.09 | |
rPW86PBE-D3(BJ) | 6.71 | 14.95 | 15.17 | 8.33 | 8.21 | 8.27 | 9.75 | |
B97-D3(BJ) | 5.98 | 13.97 | 13.15 | 5.95 | 7.84 | 6.87 | 8.55 | |
HCTH/407-D3(BJ) | 7.52 | 13.34 | 13.76 | 22.29 | 11.90 | 17.21 | 13.09 | |
N12-D3(0) | 5.76 | 10.30 | 15.63 | 9.45 | 11.96 | 10.68 | 9.71 | |
VV10 | 6.33 | 12.76 | 16.43 | 9.71 | 9.33 | 9.52 | 9.93 | |
PKZB-D3(0) | 6.71 | 15.18 | 17.98 | 9.05 | 12.89 | 10.93 | 11.20 | |
TPSS-D3(BJ) | 5.77 | 12.44 | 16.53 | 7.59 | 8.36 | 7.96 | 9.10 | |
revTPSS-D3(BJ) | 6.31 | 10.94 | 15.78 | 6.70 | 7.06 | 6.88 | 8.50 | |
SCAN-D3(BJ) | 5.31 | 7.86 | 14.94 | 8.50 | 6.61 | 7.58 | 7.86 | |
τHCTH-D3(BJ) | 6.37 | 13.57 | 15.28 | 22.24 | 9.99 | 16.25 | 12.59 | |
M06L-D3(0) | 5.09 | 15.81 | 7.56 | 7.37 | 10.31 | 8.81 | 8.61 | |
M11L-D3(0) | 4.89 | 10.46 | 5.47 | 15.17 | 13.39 | 14.30 | 9.58 | |
MN12L-D3(BJ) | 4.44 | 10.75 | 5.74 | 12.92 | 21.72 | 17.22 | 10.68 | |
MN15L-D3(0) | 4.01 | 10.58 | 5.49 | 13.01 | 27.15 | 19.92 | 11.55 | |
B3LYP-D3(BJ) | 4.36 | 10.28 | 9.04 | 5.56 | 5.68 | 5.62 | 6.42 | |
B3LYP-NL | 4.27 | 8.58 | 9.92 | 5.86 | 6.21 | 6.03 | 6.39 | |
B3PW91-D3(BJ) | 3.88 | 7.32 | 9.76 | 8.12 | 7.14 | 7.64 | 6.68 | |
B3P86-D3(BJ) | 4.27 | 8.17 | 10.98 | 8.04 | 7.66 | 7.86 | 7.18 | |
BHLYP-D3(BJ) | 5.32 | 7.76 | 7.73 | 4.46 | 4.86 | 4.66 | 5.76 | |
B1P86-D3(BJ) | 4.10 | 7.33 | 9.53 | 8.19 | 7.22 | 7.71 | 6.75 | |
B1LYP-D3(BJ) | 4.44 | 9.27 | 6.94 | 9.73 | 5.10 | 7.47 | 6.74 | |
B1B95-D3(BJ) | 3.71 | 8.35 | 7.43 | 8.03 | 8.72 | 8.37 | 6.78 | |
MPW1B95-D3(BJ) | 3.51 | 8.40 | 6.18 | 4.49 | 7.22 | 5.82 | 5.56 | |
PW6B95-D3(BJ) | 3.28 | 9.06 | 6.70 | 4.22 | 6.69 | 5.43 | 5.50 | |
MPWB1K-D3(BJ) | 4.15 | 7.95 | 3.99 | 4.69 | 8.23 | 6.42 | 5.64 | |
mPW1LYP-D3(0) | 4.66 | 11.69 | 7.76 | 10.65 | 5.26 | 8.01 | 7.52 | |
MPW1PW91-D3(BJ) | 4.16 | 7.50 | 8.68 | 7.40 | 6.16 | 6.79 | 6.32 | |
PW1PW-D3(0) | 4.32 | 8.49 | 9.27 | 10.27 | 6.12 | 8.24 | 7.18 | |
MPW1KCIS-D3(BJ) | 5.41 | 9.34 | 12.62 | 13.01 | 6.23 | 9.69 | 8.67 | |
MPWKCIS1K-D3(BJ) | 4.96 | 7.80 | 5.17 | 10.05 | 5.56 | 7.85 | 6.59 | |
PBE0-D3(BJ) | 4.45 | 8.39 | 9.88 | 6.65 | 6.40 | 6.53 | 6.61 | |
PBEh1PBE-D3(BJ) | 4.48 | 8.27 | 8.99 | 13.89 | 6.63 | 10.34 | 7.99 | |
PBE1KCIS-D3(BJ) | 4.83 | 9.25 | 10.02 | 13.20 | 5.86 | 9.61 | 8.10 | |
X3LYP-D3(BJ) | 4.13 | 9.98 | 8.68 | 10.60 | 5.75 | 8.23 | 7.28 | |
O3LYP-D3(BJ) | 6.72 | 10.98 | 14.87 | 16.32 | 8.39 | 12.44 | 10.72 | |
B97-1-D3(BJ) | 4.10 | 9.33 | 8.48 | 12.37 | 4.82 | 8.68 | 7.32 | |
B97-2-D3(BJ) | 5.29 | 8.81 | 8.36 | 12.24 | 5.61 | 9.00 | 7.72 | |
B98-D3(BJ) | 3.97 | 8.82 | 8.49 | 12.40 | 4.89 | 8.72 | 7.22 | |
HISS-D3(BJ) | 5.29 | 8.76 | 5.19 | 13.14 | 6.46 | 9.87 | 7.65 | |
HSE03-D3(BJ) | 4.69 | 8.72 | 9.15 | 13.87 | 7.02 | 10.52 | 8.22 | |
HSE06-D3(BJ) | 4.14 | 8.67 | 9.01 | 7.79 | 7.07 | 7.44 | 6.80 | |
TPSSh-D3(BJ) | 4.96 | 10.48 | 12.85 | 6.48 | 6.83 | 6.65 | 7.54 | |
revTPSSh-D3(BJ) | 5.69 | 8.96 | 12.27 | 8.04 | 5.63 | 6.86 | 7.53 | |
TPSS0-D3(BJ) | 4.89 | 7.92 | 8.66 | 5.93 | 5.71 | 5.82 | 6.23 | |
revTPSS0-D3(BJ) | 5.42 | 7.43 | 7.82 | 7.70 | 4.77 | 6.27 | 6.39 | |
TPSS1KCIS-D3(BJ) | 5.00 | 9.59 | 11.22 | 14.73 | 5.98 | 10.45 | 8.70 | |
BMK-D3(BJ) | 3.66 | 5.45 | 3.73 | 15.71 | 12.08 | 13.93 | 8.02 | |
τHCTHhyb-D3(BJ) | 4.54 | 9.60 | 11.05 | 13.15 | 6.92 | 10.11 | 8.40 | |
M05-D3(0) | 4.54 | 12.82 | 5.58 | 6.00 | 8.83 | 7.39 | 7.14 | |
M052X-D3(0) | 3.13 | 5.20 | 4.78 | 5.46 | 5.52 | 5.49 | 4.61 | |
M06-D3(0) | 3.52 | 7.89 | 5.60 | 6.63 | 10.16 | 8.36 | 6.40 | |
M062X-D3(0) | 2.73 | 5.84 | 4.99 | 5.20 | 7.48 | 6.31 | 4.94 | |
M08HX-D3(0) | 2.75 | 5.40 | 3.33 | 6.75 | 9.22 | 7.96 | 5.31 | |
M11-D3(BJ) | 3.11 | 6.69 | 4.36 | 6.28 | 12.93 | 9.53 | 6.39 | |
SOGGA11X-D3(BJ) | 3.88 | 7.04 | 3.84 | 12.30 | 7.72 | 10.06 | 6.83 | |
N12SX-D3(BJ) | 5.15 | 10.28 | 8.58 | 8.65 | 8.05 | 8.36 | 7.69 | |
MN12SX-D3(BJ) | 3.34 | 8.58 | 3.74 | 8.89 | 12.29 | 10.56 | 7.09 | |
MN15-D3(BJ) | 2.95 | 6.37 | 4.02 | 5.63 | 10.86 | 8.19 | 5.71 | |
LC-ωhPBE-D3(BJ) | 4.74 | 7.59 | 5.03 | 4.90 | 6.22 | 5.55 | 5.56 | |
ωB97X-D3(0) | 3.32 | 7.85 | 4.67 | 4.54 | 4.86 | 4.70 | 4.77 | |
ωB97X-V | 3.34 | 6.68 | 4.21 | 3.03 | 3.62 | 3.32 | 3.98 | |
APFD | 4.18 | 8.24 | 8.87 | 6.58 | 9.66 | 8.09 | 6.98 | |
B2PLYP-D3(BJ) | 2.51 | 6.28 | 4.90 | 3.78 | 3.78 | 3.78 | 3.93 | |
B2GPPLYP-D3(BJ) | 1.95 | 4.62 | 3.24 | 4.28 | 3.21 | 3.75 | 3.26 | |
MPW2PLYP-D3(BJ) | 2.46 | 6.76 | 4.22 | 4.75 | 3.70 | 4.24 | 4.08 | |
PWPB95-D3(BJ) | 2.23 | 5.41 | 3.39 | 4.02 | 5.98 | 4.98 | 3.98 | |
DSD-BLYP-D3(BJ) | 1.88 | 4.32 | 3.04 | 3.92 | 3.15 | 3.55 | 3.08 | |
DSD-PBEP86-D3(BJ) | 1.69 | 3.91 | 3.52 | 4.25 | 3.46 | 3.86 | 3.14 | |
DSD-PBEB95-D3(BJ) | 1.89 | 3.28 | 2.26 | 3.90 | 6.70 | 5.27 | 3.50 |