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AHB21 results

Density functional: τHCTH

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 -0.09 -0.78 -0.70
2 2 2A 2B 1 -1 -1 -32.50 -0.41 -0.97 -0.94
3 3 3A 3B 1 -1 -1 -65.68 -0.04 -0.29 -0.38
4 4 4A 4B 1 -1 -1 -8.98 0.46 -0.50 -0.83
5 5 5A 5B 1 -1 -1 -15.61 0.23 -0.61 -1.12
6 6 6A 6B 1 -1 -1 -25.52 -0.51 -0.98 -1.67
7 7 7A 7B 1 -1 -1 -14.35 -1.19 -2.15 -3.55
8 8 8A 8B 1 -1 -1 -41.79 -2.00 -2.59 -4.63
9 9 9A 9B 1 -1 -1 -17.03 -0.52 -1.46 -1.39
10 10 10A 10B 1 -1 -1 -37.31 -1.02 -1.74 -1.86
11 11 11A 11B 1 -1 -1 -7.97 0.75 -0.08 -0.19
12 12 12A 12B 1 -1 -1 -14.13 0.48 -0.43 -0.50
13 13 13A 13B 1 -1 -1 -26.01 -1.03 -1.92 -2.00
14 14 14A 14B 1 -1 -1 -11.07 0.10 -0.94 -1.47
15 15 15A 15B 1 -1 -1 -8.62 0.09 -0.91 -1.40
16 16 16A 16B 1 -1 -1 -15.73 -0.11 -1.06 -1.76
17 17 17A 17B 1 -1 -1 -26.24 -0.83 -1.53 -2.28
18 18 18A 18B 1 -1 -1 -12.80 2.84 -0.00 0.41
19 19 19A 19B 1 -1 -1 -20.65 1.83 -0.52 -0.30
20 20 20A 20B 1 -1 -1 -21.03 2.24 -0.06 0.39
21 21 21A 21B 1 -1 -1 -31.40 -0.19 -1.19 -1.25
MD 0.05 -0.99 -1.31
MAD 0.81 0.99 1.38
RMSD 1.12 1.20 1.75