Density functional: O3LYP
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 | -0.43 | -0.96 | -0.79 |
| 2 | 2 | 2A | 2B | 1 | -1 | -1 | -32.50 | -1.06 | -1.46 | -1.35 |
| 3 | 3 | 3A | 3B | 1 | -1 | -1 | -65.68 | -1.56 | -1.72 | -1.74 |
| 4 | 4 | 4A | 4B | 1 | -1 | -1 | -8.98 | 0.49 | -0.29 | -0.40 |
| 5 | 5 | 5A | 5B | 1 | -1 | -1 | -15.61 | 0.06 | -0.61 | -0.77 |
| 6 | 6 | 6A | 6B | 1 | -1 | -1 | -25.52 | -1.11 | -1.46 | -1.73 |
| 7 | 7 | 7A | 7B | 1 | -1 | -1 | -14.35 | -0.97 | -1.81 | -2.62 |
| 8 | 8 | 8A | 8B | 1 | -1 | -1 | -41.79 | -2.94 | -3.39 | -4.52 |
| 9 | 9 | 9A | 9B | 1 | -1 | -1 | -17.03 | -0.76 | -1.44 | -1.30 |
| 10 | 10 | 10A | 10B | 1 | -1 | -1 | -37.31 | -2.15 | -2.64 | -2.62 |
| 11 | 11 | 11A | 11B | 1 | -1 | -1 | -7.97 | 0.57 | -0.07 | -0.10 |
| 12 | 12 | 12A | 12B | 1 | -1 | -1 | -14.13 | 0.11 | -0.61 | -0.53 |
| 13 | 13 | 13A | 13B | 1 | -1 | -1 | -26.01 | -1.72 | -2.36 | -2.30 |
| 14 | 14 | 14A | 14B | 1 | -1 | -1 | -11.07 | 0.08 | -0.78 | -1.06 |
| 15 | 15 | 15A | 15B | 1 | -1 | -1 | -8.62 | 0.22 | -0.59 | -0.84 |
| 16 | 16 | 16A | 16B | 1 | -1 | -1 | -15.73 | -0.39 | -1.13 | -1.42 |
| 17 | 17 | 17A | 17B | 1 | -1 | -1 | -26.24 | -1.64 | -2.17 | -2.43 |
| 18 | 18 | 18A | 18B | 1 | -1 | -1 | -12.80 | 2.05 | -0.21 | 0.24 |
| 19 | 19 | 19A | 19B | 1 | -1 | -1 | -20.65 | 1.03 | -0.83 | -0.50 |
| 20 | 20 | 20A | 20B | 1 | -1 | -1 | -21.03 | 1.04 | -0.65 | -0.08 |
| 21 | 21 | 21A | 21B | 1 | -1 | -1 | -31.40 | -1.19 | -1.92 | -1.83 |
| MD | -0.49 | -1.29 | -1.37 | |||||||
| MAD | 1.03 | 1.29 | 1.39 | |||||||
| RMSD | 1.27 | 1.55 | 1.75 | |||||||