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AHB21 results

Density functional: r2SCAN-3c

Reference values and deviations (result - reference) of the respective functional in kcal/mol.

# Systems Stoichiometry Ref. r2SCAN-3c
1 1 1A 1B 1 -1 -1 -17.79 -4.26
2 2 2A 2B 1 -1 -1 -32.50 -5.69
3 3 3A 3B 1 -1 -1 -65.68 -6.69
4 4 4A 4B 1 -1 -1 -8.98 -0.92
5 5 5A 5B 1 -1 -1 -15.61 -1.05
6 6 6A 6B 1 -1 -1 -25.52 -1.70
7 7 7A 7B 1 -1 -1 -14.35 -3.23
8 8 8A 8B 1 -1 -1 -41.79 -4.83
9 9 9A 9B 1 -1 -1 -17.03 -4.75
10 10 10A 10B 1 -1 -1 -37.31 -7.45
11 11 11A 11B 1 -1 -1 -7.97 0.60
12 12 12A 12B 1 -1 -1 -14.13 0.34
13 13 13A 13B 1 -1 -1 -26.01 -1.20
14 14 14A 14B 1 -1 -1 -11.07 -0.37
15 15 15A 15B 1 -1 -1 -8.62 -1.62
16 16 16A 16B 1 -1 -1 -15.73 -2.57
17 17 17A 17B 1 -1 -1 -26.24 -3.56
18 18 18A 18B 1 -1 -1 -12.80 -0.50
19 19 19A 19B 1 -1 -1 -20.65 -0.76
20 20 20A 20B 1 -1 -1 -21.03 -0.58
21 21 21A 21B 1 -1 -1 -31.40 -1.46
MD -2.49
MAD 2.58
RMSD 3.38