Density functional: B3LYP
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 | 0.67 | 0.09 | 0.16 |
| 2 | 2 | 2A | 2B | 1 | -1 | -1 | -32.50 | 0.60 | 0.19 | 0.18 |
| 3 | 3 | 3A | 3B | 1 | -1 | -1 | -65.68 | 0.85 | 0.70 | 0.58 |
| 4 | 4 | 4A | 4B | 1 | -1 | -1 | -8.98 | 1.08 | 0.25 | 0.12 |
| 5 | 5 | 5A | 5B | 1 | -1 | -1 | -15.61 | 0.86 | 0.18 | -0.05 |
| 6 | 6 | 6A | 6B | 1 | -1 | -1 | -25.52 | 0.32 | -0.02 | -0.38 |
| 7 | 7 | 7A | 7B | 1 | -1 | -1 | -14.35 | 1.14 | 0.30 | -0.31 |
| 8 | 8 | 8A | 8B | 1 | -1 | -1 | -41.79 | 0.98 | 0.55 | -0.38 |
| 9 | 9 | 9A | 9B | 1 | -1 | -1 | -17.03 | 0.49 | -0.25 | -0.25 |
| 10 | 10 | 10A | 10B | 1 | -1 | -1 | -37.31 | 0.30 | -0.24 | -0.39 |
| 11 | 11 | 11A | 11B | 1 | -1 | -1 | -7.97 | 0.95 | 0.25 | 0.11 |
| 12 | 12 | 12A | 12B | 1 | -1 | -1 | -14.13 | 0.66 | -0.08 | -0.16 |
| 13 | 13 | 13A | 13B | 1 | -1 | -1 | -26.01 | -0.35 | -1.02 | -1.14 |
| 14 | 14 | 14A | 14B | 1 | -1 | -1 | -11.07 | 1.35 | 0.44 | 0.13 |
| 15 | 15 | 15A | 15B | 1 | -1 | -1 | -8.62 | 0.94 | 0.07 | -0.19 |
| 16 | 16 | 16A | 16B | 1 | -1 | -1 | -15.73 | 0.66 | -0.10 | -0.47 |
| 17 | 17 | 17A | 17B | 1 | -1 | -1 | -26.24 | 0.03 | -0.51 | -0.86 |
| 18 | 18 | 18A | 18B | 1 | -1 | -1 | -12.80 | 2.43 | -0.04 | 0.24 |
| 19 | 19 | 19A | 19B | 1 | -1 | -1 | -20.65 | 1.85 | -0.15 | -0.02 |
| 20 | 20 | 20A | 20B | 1 | -1 | -1 | -21.03 | 1.51 | -0.18 | 0.02 |
| 21 | 21 | 21A | 21B | 1 | -1 | -1 | -31.40 | 0.05 | -0.73 | -0.81 |
| MD | 0.83 | -0.01 | -0.18 | |||||||
| MAD | 0.86 | 0.30 | 0.33 | |||||||
| RMSD | 1.03 | 0.40 | 0.44 | |||||||