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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 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