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GMTKN55 - Weighted total mean absolute deviations 1 (WTMAD-1)

A WTMAD-1 for any method assessed with the GMTKN55 database can be calculated as follows:

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