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AHB21 results

Density functional: mPWLYP

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 0.28 -0.15 -0.06
2 2 2A 2B 1 -1 -1 -32.50 1.14 0.85 0.87
3 3 3A 3B 1 -1 -1 -65.68 3.79 3.69 3.62
4 4 4A 4B 1 -1 -1 -8.98 0.47 -0.14 -0.19
5 5 5A 5B 1 -1 -1 -15.61 0.34 -0.14 -0.24
6 6 6A 6B 1 -1 -1 -25.52 0.06 -0.17 -0.37
7 7 7A 7B 1 -1 -1 -14.35 0.18 -0.40 -0.72
8 8 8A 8B 1 -1 -1 -41.79 1.43 1.15 0.64
9 9 9A 9B 1 -1 -1 -17.03 0.00 -0.55 -0.51
10 10 10A 10B 1 -1 -1 -37.31 1.22 0.82 0.77
11 11 11A 11B 1 -1 -1 -7.97 0.33 -0.22 -0.28
12 12 12A 12B 1 -1 -1 -14.13 0.07 -0.48 -0.50
13 13 13A 13B 1 -1 -1 -26.01 -0.83 -1.32 -1.36
14 14 14A 14B 1 -1 -1 -11.07 0.51 -0.17 -0.35
15 15 15A 15B 1 -1 -1 -8.62 0.13 -0.52 -0.66
16 16 16A 16B 1 -1 -1 -15.73 -0.04 -0.59 -0.78
17 17 17A 17B 1 -1 -1 -26.24 -0.32 -0.69 -0.87
18 18 18A 18B 1 -1 -1 -12.80 1.91 0.02 0.30
19 19 19A 19B 1 -1 -1 -20.65 1.55 0.05 0.20
20 20 20A 20B 1 -1 -1 -21.03 1.37 0.19 0.38
21 21 21A 21B 1 -1 -1 -31.40 0.54 -0.04 -0.05
MD 0.67 0.06 -0.01
MAD 0.79 0.59 0.65
RMSD 1.18 0.98 0.98