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AHB21 results

Density functional: PBE0

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 -0.58 -0.93 -0.85
2 2 2A 2B 1 -1 -1 -32.50 -1.18 -1.42 -1.40
3 3 3A 3B 1 -1 -1 -65.68 -2.02 -2.10 -2.15
4 4 4A 4B 1 -1 -1 -8.98 0.16 -0.34 -0.37
5 5 5A 5B 1 -1 -1 -15.61 -0.25 -0.63 -0.71
6 6 6A 6B 1 -1 -1 -25.52 -1.10 -1.28 -1.44
7 7 7A 7B 1 -1 -1 -14.35 -1.03 -1.51 -1.77
8 8 8A 8B 1 -1 -1 -41.79 -2.81 -3.04 -3.46
9 9 9A 9B 1 -1 -1 -17.03 -0.92 -1.37 -1.32
10 10 10A 10B 1 -1 -1 -37.31 -2.19 -2.51 -2.54
11 11 11A 11B 1 -1 -1 -7.97 0.33 -0.13 -0.17
12 12 12A 12B 1 -1 -1 -14.13 -0.05 -0.50 -0.51
13 13 13A 13B 1 -1 -1 -26.01 -1.45 -1.85 -1.87
14 14 14A 14B 1 -1 -1 -11.07 -0.04 -0.61 -0.73
15 15 15A 15B 1 -1 -1 -8.62 -0.09 -0.62 -0.73
16 16 16A 16B 1 -1 -1 -15.73 -0.60 -1.05 -1.20
17 17 17A 17B 1 -1 -1 -26.24 -1.57 -1.88 -2.01
18 18 18A 18B 1 -1 -1 -12.80 1.26 -0.28 -0.03
19 19 19A 19B 1 -1 -1 -20.65 0.50 -0.74 -0.58
20 20 20A 20B 1 -1 -1 -21.03 0.34 -0.62 -0.44
21 21 21A 21B 1 -1 -1 -31.40 -1.23 -1.70 -1.69
MD -0.69 -1.20 -1.24
MAD 0.94 1.20 1.24
RMSD 1.20 1.42 1.50