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AHB21 results

Density functional: B3PW91

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 0.64 -0.01 0.13
2 2 2A 2B 1 -1 -1 -32.50 0.24 -0.24 -0.19
3 3 3A 3B 1 -1 -1 -65.68 -0.23 -0.39 -0.50
4 4 4A 4B 1 -1 -1 -8.98 1.16 0.22 0.14
5 5 5A 5B 1 -1 -1 -15.61 0.95 0.17 0.01
6 6 6A 6B 1 -1 -1 -25.52 0.08 -0.28 -0.62
7 7 7A 7B 1 -1 -1 -14.35 0.18 -0.74 -1.33
8 8 8A 8B 1 -1 -1 -41.79 -1.17 -1.63 -2.54
9 9 9A 9B 1 -1 -1 -17.03 0.37 -0.48 -0.39
10 10 10A 10B 1 -1 -1 -37.31 -0.64 -1.27 -1.32
11 11 11A 11B 1 -1 -1 -7.97 1.36 0.55 0.47
12 12 12A 12B 1 -1 -1 -14.13 1.06 0.22 0.21
13 13 13A 13B 1 -1 -1 -26.01 -0.34 -1.09 -1.15
14 14 14A 14B 1 -1 -1 -11.07 1.14 0.12 -0.16
15 15 15A 15B 1 -1 -1 -8.62 0.96 -0.04 -0.25
16 16 16A 16B 1 -1 -1 -15.73 0.53 -0.33 -0.64
17 17 17A 17B 1 -1 -1 -26.24 -0.40 -0.99 -1.30
18 18 18A 18B 1 -1 -1 -12.80 2.96 0.06 0.61
19 19 19A 19B 1 -1 -1 -20.65 2.16 -0.15 0.17
20 20 20A 20B 1 -1 -1 -21.03 1.90 -0.01 0.37
21 21 21A 21B 1 -1 -1 -31.40 0.07 -0.83 -0.82
MD 0.62 -0.34 -0.43
MAD 0.88 0.47 0.63
RMSD 1.14 0.65 0.87