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AHB21 results

Density functional: mPWPW91

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 1 1A 1B 1 -1 -1 -17.79 0.23 -0.36 -0.25
2 2 2A 2B 1 -1 -1 -32.50 0.56 0.13 0.17
3 3 3A 3B 1 -1 -1 -65.68 2.33 2.16 2.08
4 4 4A 4B 1 -1 -1 -8.98 0.58 -0.26 -0.36
5 5 5A 5B 1 -1 -1 -15.61 0.29 -0.44 -0.61
6 6 6A 6B 1 -1 -1 -25.52 -0.35 -0.73 -1.05
7 7 7A 7B 1 -1 -1 -14.35 -1.06 -1.97 -2.57
8 8 8A 8B 1 -1 -1 -41.79 -1.33 -1.81 -2.76
9 9 9A 9B 1 -1 -1 -17.03 -0.12 -0.87 -0.82
10 10 10A 10B 1 -1 -1 -37.31 0.04 -0.51 -0.60
11 11 11A 11B 1 -1 -1 -7.97 0.79 0.10 -0.00
12 12 12A 12B 1 -1 -1 -14.13 0.48 -0.29 -0.30
13 13 13A 13B 1 -1 -1 -26.01 -0.90 -1.59 -1.64
14 14 14A 14B 1 -1 -1 -11.07 0.17 -0.76 -1.02
15 15 15A 15B 1 -1 -1 -8.62 0.18 -0.70 -0.93
16 16 16A 16B 1 -1 -1 -15.73 -0.23 -1.03 -1.34
17 17 17A 17B 1 -1 -1 -26.24 -0.92 -1.50 -1.80
18 18 18A 18B 1 -1 -1 -12.80 2.43 -0.03 0.34
19 19 19A 19B 1 -1 -1 -20.65 1.77 -0.25 -0.02
20 20 20A 20B 1 -1 -1 -21.03 1.71 -0.12 0.29
21 21 21A 21B 1 -1 -1 -31.40 0.43 -0.37 -0.39
MD 0.34 -0.53 -0.65
MAD 0.80 0.76 0.92
RMSD 1.07 1.00 1.22