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GMTKN55 - Weighted total mean absolute deviations 2 (WTMAD-2)

A WTMAD-2 for any method assessed with the GMTKN55 database can be calculated as follows:

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