For details, see paper and supporting information.
Below, WTMAD-1 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) | 5.29 | 5.93 | 7.62 | 5.40 | 5.04 | 5.25 | 5.67 | |
PBEhPBE-D3(BJ) | 5.95 | 6.00 | 7.45 | 7.60 | 5.15 | 6.55 | 6.38 | |
revPBE-D3(BJ) | 4.70 | 5.32 | 6.33 | 3.56 | 4.10 | 3.80 | 4.66 | |
RPBE-D3(BJ) | 6.38 | 5.17 | 7.21 | 6.41 | 4.48 | 5.58 | 5.98 | |
PW91-D3(BJ) | 5.25 | 6.28 | 7.56 | 5.79 | 5.79 | 5.79 | 5.92 | |
BLYP-D3(BJ) | 5.67 | 7.31 | 5.53 | 3.20 | 4.38 | 3.70 | 5.17 | |
BP86-D3(BJ) | 5.11 | 5.54 | 7.49 | 5.43 | 5.71 | 5.55 | 5.65 | |
BPBE-D3(BJ) | 5.03 | 5.39 | 7.22 | 5.05 | 5.46 | 5.23 | 5.44 | |
OPBE-D3(BJ) | 7.01 | 8.10 | 8.25 | 4.57 | 5.80 | 5.10 | 6.62 | |
OLYP-D3(BJ) | 5.16 | 4.81 | 6.56 | 3.33 | 4.35 | 3.77 | 4.75 | |
XLYP-D3(BJ) | 6.60 | 6.97 | 5.72 | 6.86 | 4.06 | 5.66 | 6.19 | |
mPWLYP-D3(BJ) | 6.04 | 8.17 | 5.61 | 3.89 | 5.32 | 4.50 | 5.75 | |
PW91P86-D3(0) | 5.57 | 6.10 | 8.33 | 8.50 | 6.43 | 7.61 | 6.79 | |
mPWPW91-D3(BJ) | 5.33 | 5.56 | 7.44 | 5.52 | 4.93 | 5.27 | 5.61 | |
rPW86PBE-D3(BJ) | 5.48 | 7.26 | 5.56 | 4.50 | 4.60 | 4.54 | 5.42 | |
B97-D3(BJ) | 5.26 | 6.76 | 5.15 | 3.42 | 4.20 | 3.75 | 4.92 | |
HCTH/407-D3(BJ) | 7.77 | 6.54 | 5.78 | 9.22 | 6.55 | 8.08 | 7.43 | |
N12-D3(0) | 5.43 | 5.10 | 6.74 | 5.19 | 6.23 | 5.64 | 5.62 | |
VV10 | 5.18 | 6.17 | 6.17 | 5.09 | 4.88 | 5.00 | 5.40 | |
PKZB-D3(0) | 5.84 | 6.64 | 7.21 | 4.97 | 7.62 | 6.11 | 6.25 | |
TPSS-D3(BJ) | 4.76 | 6.15 | 6.28 | 4.15 | 4.74 | 4.40 | 5.04 | |
revTPSS-D3(BJ) | 4.79 | 5.52 | 5.65 | 3.58 | 4.43 | 3.94 | 4.69 | |
SCAN-D3(BJ) | 4.81 | 4.55 | 6.29 | 4.40 | 3.61 | 4.06 | 4.67 | |
τHCTH-D3(BJ) | 6.82 | 6.50 | 6.61 | 9.34 | 5.31 | 7.62 | 7.05 | |
M06L-D3(0) | 4.42 | 7.79 | 3.31 | 3.41 | 5.93 | 4.49 | 4.86 | |
M11L-D3(0) | 4.54 | 6.06 | 2.88 | 5.90 | 7.19 | 6.45 | 5.31 | |
MN12L-D3(BJ) | 4.82 | 6.07 | 3.69 | 5.17 | 11.00 | 7.67 | 5.97 | |
MN15L-D3(0) | 3.42 | 6.15 | 3.51 | 8.95 | 13.65 | 10.96 | 6.76 | |
B3LYP-D3(BJ) | 3.85 | 5.02 | 3.12 | 2.75 | 3.20 | 2.94 | 3.60 | |
B3LYP-NL | 3.82 | 4.00 | 3.67 | 2.94 | 3.21 | 3.06 | 3.54 | |
B3PW91-D3(BJ) | 3.53 | 3.81 | 4.39 | 3.77 | 3.83 | 3.80 | 3.79 | |
B3P86-D3(BJ) | 3.54 | 4.05 | 4.66 | 3.65 | 3.97 | 3.79 | 3.86 | |
BHLYP-D3(BJ) | 3.63 | 3.86 | 3.42 | 2.42 | 3.22 | 2.76 | 3.31 | |
B1P86-D3(BJ) | 3.38 | 3.73 | 4.21 | 3.59 | 3.77 | 3.67 | 3.65 | |
B1LYP-D3(BJ) | 3.71 | 4.65 | 2.39 | 3.90 | 3.04 | 3.53 | 3.63 | |
B1B95-D3(BJ) | 3.60 | 3.90 | 3.31 | 3.30 | 4.56 | 3.84 | 3.70 | |
MPW1B95-D3(BJ) | 3.27 | 3.80 | 2.83 | 2.17 | 3.57 | 2.77 | 3.11 | |
PW6B95-D3(BJ) | 3.00 | 3.99 | 2.47 | 2.01 | 3.29 | 2.56 | 2.93 | |
MPWB1K-D3(BJ) | 3.38 | 4.06 | 2.22 | 2.29 | 4.01 | 3.03 | 3.21 | |
mPW1LYP-D3(0) | 4.20 | 5.50 | 2.60 | 4.39 | 3.43 | 3.98 | 4.12 | |
MPW1PW91-D3(BJ) | 3.64 | 3.90 | 4.07 | 4.01 | 3.28 | 3.70 | 3.76 | |
PW1PW-D3(0) | 3.61 | 3.98 | 4.20 | 4.98 | 3.52 | 4.36 | 4.03 | |
MPW1KCIS-D3(BJ) | 5.44 | 4.58 | 5.33 | 6.00 | 3.31 | 4.84 | 5.06 | |
MPWKCIS1K-D3(BJ) | 4.29 | 4.26 | 2.68 | 4.65 | 3.21 | 4.03 | 3.98 | |
PBE0-D3(BJ) | 3.74 | 4.26 | 4.42 | 3.86 | 3.30 | 3.62 | 3.87 | |
PBEh1PBE-D3(BJ) | 4.34 | 4.14 | 4.17 | 6.20 | 3.40 | 5.00 | 4.54 | |
PBE1KCIS-D3(BJ) | 4.57 | 4.30 | 4.27 | 5.79 | 3.22 | 4.69 | 4.53 | |
X3LYP-D3(BJ) | 3.67 | 4.76 | 3.08 | 4.59 | 3.20 | 3.99 | 3.90 | |
O3LYP-D3(BJ) | 5.92 | 5.56 | 6.50 | 6.95 | 4.08 | 5.72 | 5.86 | |
B97-1-D3(BJ) | 3.88 | 3.81 | 3.40 | 5.56 | 2.77 | 4.37 | 3.99 | |
B97-2-D3(BJ) | 6.07 | 4.15 | 3.89 | 5.81 | 2.99 | 4.61 | 4.92 | |
B98-D3(BJ) | 4.03 | 3.73 | 3.46 | 5.44 | 2.77 | 4.30 | 4.01 | |
HISS-D3(BJ) | 4.54 | 5.00 | 3.18 | 6.04 | 3.53 | 4.96 | 4.60 | |
HSE03-D3(BJ) | 4.48 | 4.30 | 4.20 | 6.36 | 3.60 | 5.18 | 4.68 | |
HSE06-D3(BJ) | 3.56 | 4.21 | 4.14 | 4.26 | 3.73 | 4.03 | 3.92 | |
TPSSh-D3(BJ) | 4.14 | 5.15 | 4.93 | 3.63 | 3.86 | 3.73 | 4.25 | |
revTPSSh-D3(BJ) | 4.40 | 4.53 | 4.40 | 3.97 | 3.48 | 3.76 | 4.18 | |
TPSS0-D3(BJ) | 3.82 | 3.90 | 3.55 | 3.51 | 3.22 | 3.39 | 3.64 | |
revTPSS0-D3(BJ) | 3.99 | 3.92 | 2.95 | 3.77 | 2.69 | 3.31 | 3.59 | |
TPSS1KCIS-D3(BJ) | 5.21 | 4.75 | 4.51 | 6.49 | 3.43 | 5.18 | 5.04 | |
BMK-D3(BJ) | 3.50 | 2.74 | 2.00 | 4.87 | 6.59 | 5.61 | 3.99 | |
τHCTHhyb-D3(BJ) | 4.68 | 4.20 | 4.75 | 6.10 | 3.60 | 5.02 | 4.74 | |
M05-D3(0) | 4.29 | 5.66 | 2.84 | 3.10 | 5.57 | 4.15 | 4.28 | |
M052X-D3(0) | 2.82 | 2.62 | 2.97 | 2.46 | 2.85 | 2.63 | 2.73 | |
M06-D3(0) | 3.15 | 4.02 | 2.59 | 3.64 | 5.55 | 4.46 | 3.72 | |
M062X-D3(0) | 2.66 | 2.96 | 2.40 | 2.13 | 4.03 | 2.95 | 2.78 | |
M08HX-D3(0) | 2.48 | 2.82 | 1.99 | 2.84 | 4.99 | 3.76 | 2.96 | |
M11-D3(BJ) | 2.94 | 3.17 | 2.70 | 2.82 | 7.17 | 4.69 | 3.62 | |
SOGGA11X-D3(BJ) | 3.28 | 3.46 | 1.77 | 4.69 | 4.14 | 4.45 | 3.56 | |
N12SX-D3(BJ) | 4.61 | 4.89 | 4.45 | 4.37 | 4.01 | 4.22 | 4.49 | |
MN12SX-D3(BJ) | 3.30 | 4.60 | 2.24 | 3.50 | 5.90 | 4.53 | 3.85 | |
MN15-D3(BJ) | 3.00 | 3.31 | 2.21 | 3.27 | 5.50 | 4.23 | 3.42 | |
LC-ωhPBE-D3(BJ) | 3.89 | 4.65 | 3.01 | 2.50 | 3.61 | 2.98 | 3.56 | |
ωB97X-D3(0) | 2.96 | 3.07 | 2.08 | 2.17 | 3.06 | 2.56 | 2.71 | |
ωB97X-V | 2.63 | 3.20 | 1.91 | 1.45 | 2.29 | 1.81 | 2.32 | |
APFD | 3.57 | 3.95 | 4.12 | 4.41 | 5.47 | 4.87 | 4.20 | |
B2PLYP-D3(BJ) | 2.24 | 3.36 | 2.02 | 1.86 | 2.20 | 2.00 | 2.30 | |
B2GPPLYP-D3(BJ) | 1.72 | 2.44 | 1.60 | 2.16 | 1.90 | 2.05 | 1.95 | |
MPW2PLYP-D3(BJ) | 2.24 | 3.36 | 1.77 | 2.23 | 2.23 | 2.23 | 2.36 | |
PWPB95-D3(BJ) | 2.08 | 2.53 | 1.50 | 1.75 | 2.95 | 2.27 | 2.15 | |
DSD-BLYP-D3(BJ) | 1.63 | 2.22 | 1.45 | 1.94 | 1.87 | 1.91 | 1.81 | |
DSD-PBEP86-D3(BJ) | 1.46 | 1.80 | 1.80 | 2.12 | 2.08 | 2.10 | 1.80 | |
DSD-PBEB95-D3(BJ) | 1.70 | 1.78 | 1.02 | 2.08 | 3.47 | 2.67 | 2.00 |