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AHB21 results

Density functional: HISS

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 -0.86 -1.15 -1.01
2 2 2A 2B 1 -1 -1 -32.50 -2.04 -2.23 -2.15
3 3 3A 3B 1 -1 -1 -65.68 -4.26 -4.33 -4.32
4 4 4A 4B 1 -1 -1 -8.98 -0.09 -0.49 -0.55
5 5 5A 5B 1 -1 -1 -15.61 -0.67 -0.98 -1.05
6 6 6A 6B 1 -1 -1 -25.52 -1.65 -1.80 -1.91
7 7 7A 7B 1 -1 -1 -14.35 -1.06 -1.45 -1.96
8 8 8A 8B 1 -1 -1 -41.79 -3.80 -3.99 -4.57
9 9 9A 9B 1 -1 -1 -17.03 -1.49 -1.86 -1.73
10 10 10A 10B 1 -1 -1 -37.31 -3.74 -3.99 -3.93
11 11 11A 11B 1 -1 -1 -7.97 0.08 -0.29 -0.27
12 12 12A 12B 1 -1 -1 -14.13 -0.50 -0.88 -0.81
13 13 13A 13B 1 -1 -1 -26.01 -1.96 -2.29 -2.22
14 14 14A 14B 1 -1 -1 -11.07 -0.20 -0.67 -0.83
15 15 15A 15B 1 -1 -1 -8.62 -0.29 -0.72 -0.86
16 16 16A 16B 1 -1 -1 -15.73 -0.95 -1.31 -1.44
17 17 17A 17B 1 -1 -1 -26.24 -2.10 -2.35 -2.44
18 18 18A 18B 1 -1 -1 -12.80 0.81 -0.43 -0.13
19 19 19A 19B 1 -1 -1 -20.65 -0.09 -1.10 -0.88
20 20 20A 20B 1 -1 -1 -21.03 -0.59 -1.37 -1.08
21 21 21A 21B 1 -1 -1 -31.40 -2.28 -2.66 -2.57
MD -1.32 -1.73 -1.75
MAD 1.41 1.73 1.75
RMSD 1.87 2.09 2.14