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AHB21 results

Density functional: mPW1PW91

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 -0.09 -0.59 -0.46
2 2 2A 2B 1 -1 -1 -32.50 -0.68 -1.03 -0.99
3 3 3A 3B 1 -1 -1 -65.68 -1.67 -1.80 -1.86
4 4 4A 4B 1 -1 -1 -8.98 0.59 -0.12 -0.20
5 5 5A 5B 1 -1 -1 -15.61 0.35 -0.23 -0.37
6 6 6A 6B 1 -1 -1 -25.52 -0.60 -0.89 -1.13
7 7 7A 7B 1 -1 -1 -14.35 -0.41 -1.13 -1.63
8 8 8A 8B 1 -1 -1 -41.79 -2.16 -2.53 -3.27
9 9 9A 9B 1 -1 -1 -17.03 -0.42 -1.06 -0.98
10 10 10A 10B 1 -1 -1 -37.31 -1.74 -2.20 -2.24
11 11 11A 11B 1 -1 -1 -7.97 0.83 0.22 0.15
12 12 12A 12B 1 -1 -1 -14.13 0.50 -0.14 -0.14
13 13 13A 13B 1 -1 -1 -26.01 -0.96 -1.54 -1.55
14 14 14A 14B 1 -1 -1 -11.07 0.58 -0.21 -0.43
15 15 15A 15B 1 -1 -1 -8.62 0.38 -0.37 -0.56
16 16 16A 16B 1 -1 -1 -15.73 -0.10 -0.76 -1.00
17 17 17A 17B 1 -1 -1 -26.24 -1.11 -1.57 -1.79
18 18 18A 18B 1 -1 -1 -12.80 2.09 -0.04 0.31
19 19 19A 19B 1 -1 -1 -20.65 1.28 -0.44 -0.22
20 20 20A 20B 1 -1 -1 -21.03 1.06 -0.40 -0.07
21 21 21A 21B 1 -1 -1 -31.40 -0.75 -1.43 -1.41
MD -0.14 -0.87 -0.95
MAD 0.87 0.89 0.99
RMSD 1.06 1.14 1.29