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 |