Density functional: X3LYP
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 | 0.10 | -0.37 | -0.28 |
| 2 | 2 | 2A | 2B | 1 | -1 | -1 | -32.50 | -0.00 | -0.35 | -0.31 |
| 3 | 3 | 3A | 3B | 1 | -1 | -1 | -65.68 | 0.06 | -0.06 | -0.13 |
| 4 | 4 | 4A | 4B | 1 | -1 | -1 | -8.98 | 0.64 | -0.01 | -0.20 |
| 5 | 5 | 5A | 5B | 1 | -1 | -1 | -15.61 | 0.50 | -0.04 | -0.29 |
| 6 | 6 | 6A | 6B | 1 | -1 | -1 | -25.52 | -0.14 | -0.40 | -0.75 |
| 7 | 7 | 7A | 7B | 1 | -1 | -1 | -14.35 | 0.73 | 0.16 | -0.71 |
| 8 | 8 | 8A | 8B | 1 | -1 | -1 | -41.79 | 0.47 | 0.19 | -0.90 |
| 9 | 9 | 9A | 9B | 1 | -1 | -1 | -17.03 | -0.05 | -0.69 | -0.62 |
| 10 | 10 | 10A | 10B | 1 | -1 | -1 | -37.31 | -0.39 | -0.87 | -0.89 |
| 11 | 11 | 11A | 11B | 1 | -1 | -1 | -7.97 | 0.54 | -0.08 | -0.14 |
| 12 | 12 | 12A | 12B | 1 | -1 | -1 | -14.13 | 0.22 | -0.45 | -0.44 |
| 13 | 13 | 13A | 13B | 1 | -1 | -1 | -26.01 | -0.85 | -1.40 | -1.46 |
| 14 | 14 | 14A | 14B | 1 | -1 | -1 | -11.07 | 0.90 | 0.18 | -0.18 |
| 15 | 15 | 15A | 15B | 1 | -1 | -1 | -8.62 | 0.55 | -0.16 | -0.45 |
| 16 | 16 | 16A | 16B | 1 | -1 | -1 | -15.73 | 0.22 | -0.42 | -0.77 |
| 17 | 17 | 17A | 17B | 1 | -1 | -1 | -26.24 | -0.44 | -0.86 | -1.21 |
| 18 | 18 | 18A | 18B | 1 | -1 | -1 | -12.80 | 1.79 | -0.42 | -0.02 |
| 19 | 19 | 19A | 19B | 1 | -1 | -1 | -20.65 | 1.18 | -0.56 | -0.35 |
| 20 | 20 | 20A | 20B | 1 | -1 | -1 | -21.03 | 0.84 | -0.64 | -0.32 |
| 21 | 21 | 21A | 21B | 1 | -1 | -1 | -31.40 | -0.54 | -1.20 | -1.21 |
| MD | 0.30 | -0.40 | -0.55 | |||||||
| MAD | 0.53 | 0.45 | 0.55 | |||||||
| RMSD | 0.68 | 0.59 | 0.68 | |||||||