Density functional: ωB97X-D3
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. | D3(0) | ||||
---|---|---|---|---|---|---|---|---|
1 | 1 | 1A | 1B | 1 | -1 | -1 | -17.79 | -0.10 |
2 | 2 | 2A | 2B | 1 | -1 | -1 | -32.50 | -0.24 |
3 | 3 | 3A | 3B | 1 | -1 | -1 | -65.68 | -0.62 |
4 | 4 | 4A | 4B | 1 | -1 | -1 | -8.98 | 0.18 |
5 | 5 | 5A | 5B | 1 | -1 | -1 | -15.61 | 0.16 |
6 | 6 | 6A | 6B | 1 | -1 | -1 | -25.52 | -0.02 |
7 | 7 | 7A | 7B | 1 | -1 | -1 | -14.35 | 0.41 |
8 | 8 | 8A | 8B | 1 | -1 | -1 | -41.79 | -0.72 |
9 | 9 | 9A | 9B | 1 | -1 | -1 | -17.03 | -0.33 |
10 | 10 | 10A | 10B | 1 | -1 | -1 | -37.31 | -0.85 |
11 | 11 | 11A | 11B | 1 | -1 | -1 | -7.97 | 0.16 |
12 | 12 | 12A | 12B | 1 | -1 | -1 | -14.13 | -0.01 |
13 | 13 | 13A | 13B | 1 | -1 | -1 | -26.01 | -0.56 |
14 | 14 | 14A | 14B | 1 | -1 | -1 | -11.07 | 0.24 |
15 | 15 | 15A | 15B | 1 | -1 | -1 | -8.62 | 0.06 |
16 | 16 | 16A | 16B | 1 | -1 | -1 | -15.73 | -0.05 |
17 | 17 | 17A | 17B | 1 | -1 | -1 | -26.24 | -0.48 |
18 | 18 | 18A | 18B | 1 | -1 | -1 | -12.80 | -0.11 |
19 | 19 | 19A | 19B | 1 | -1 | -1 | -20.65 | -0.08 |
20 | 20 | 20A | 20B | 1 | -1 | -1 | -21.03 | -0.19 |
21 | 21 | 21A | 21B | 1 | -1 | -1 | -31.40 | -0.79 |
MD | -0.19 | |||||||
MAD | 0.30 | |||||||
RMSD | 0.40 |