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AHB21 results

Density functional: PW1PW

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)
1 1 1A 1B 1 -1 -1 -17.79 -0.98 -1.32
2 2 2A 2B 1 -1 -1 -32.50 -1.64 -1.90
3 3 3A 3B 1 -1 -1 -65.68 -2.63 -2.73
4 4 4A 4B 1 -1 -1 -8.98 -0.14 -0.64
5 5 5A 5B 1 -1 -1 -15.61 -0.46 -0.89
6 6 6A 6B 1 -1 -1 -25.52 -1.45 -1.68
7 7 7A 7B 1 -1 -1 -14.35 -1.27 -1.81
8 8 8A 8B 1 -1 -1 -41.79 -3.08 -3.38
9 9 9A 9B 1 -1 -1 -17.03 -1.33 -1.77
10 10 10A 10B 1 -1 -1 -37.31 -2.75 -3.07
11 11 11A 11B 1 -1 -1 -7.97 0.09 -0.33
12 12 12A 12B 1 -1 -1 -14.13 -0.33 -0.80
13 13 13A 13B 1 -1 -1 -26.01 -1.84 -2.26
14 14 14A 14B 1 -1 -1 -11.07 -0.28 -0.84
15 15 15A 15B 1 -1 -1 -8.62 -0.36 -0.87
16 16 16A 16B 1 -1 -1 -15.73 -0.93 -1.41
17 17 17A 17B 1 -1 -1 -26.24 -1.96 -2.31
18 18 18A 18B 1 -1 -1 -12.80 0.96 -0.51
19 19 19A 19B 1 -1 -1 -20.65 0.13 -1.09
20 20 20A 20B 1 -1 -1 -21.03 -0.05 -1.15
21 21 21A 21B 1 -1 -1 -31.40 -1.68 -2.15
MD -1.05 -1.57
MAD 1.16 1.57
RMSD 1.47 1.77