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AHB21 results

Density functional: MPWKCIS1K

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 -0.03 -0.53 -0.38
2 2 2A 2B 1 -1 -1 -32.50 -0.98 -1.36 -1.27
3 3 3A 3B 1 -1 -1 -65.68 -3.25 -3.40 -3.43
4 4 4A 4B 1 -1 -1 -8.98 0.75 0.02 -0.08
5 5 5A 5B 1 -1 -1 -15.61 0.43 -0.21 -0.35
6 6 6A 6B 1 -1 -1 -25.52 -0.45 -0.79 -1.05
7 7 7A 7B 1 -1 -1 -14.35 0.10 -0.70 -1.40
8 8 8A 8B 1 -1 -1 -41.79 -2.28 -2.71 -3.75
9 9 9A 9B 1 -1 -1 -17.03 -0.39 -1.02 -0.92
10 10 10A 10B 1 -1 -1 -37.31 -2.21 -2.68 -2.68
11 11 11A 11B 1 -1 -1 -7.97 0.85 0.26 0.21
12 12 12A 12B 1 -1 -1 -14.13 0.58 -0.09 -0.03
13 13 13A 13B 1 -1 -1 -26.01 -0.69 -1.29 -1.26
14 14 14A 14B 1 -1 -1 -11.07 0.85 0.04 -0.21
15 15 15A 15B 1 -1 -1 -8.62 0.56 -0.19 -0.42
16 16 16A 16B 1 -1 -1 -15.73 0.18 -0.53 -0.80
17 17 17A 17B 1 -1 -1 -26.24 -0.87 -1.38 -1.64
18 18 18A 18B 1 -1 -1 -12.80 2.01 -0.10 0.31
19 19 19A 19B 1 -1 -1 -20.65 1.27 -0.47 -0.17
20 20 20A 20B 1 -1 -1 -21.03 1.07 -0.56 -0.03
21 21 21A 21B 1 -1 -1 -31.40 -0.97 -1.65 -1.60
MD -0.17 -0.92 -1.00
MAD 0.99 0.95 1.05
RMSD 1.27 1.34 1.49