Density functional: XLYP
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 | 1.34 | 0.61 | 0.69 |
| 2 | 2 | 2A | 2B | 1 | -1 | -1 | -32.50 | 2.35 | 1.77 | 1.79 |
| 3 | 3 | 3A | 3B | 1 | -1 | -1 | -65.68 | 5.08 | 4.82 | 4.71 |
| 4 | 4 | 4A | 4B | 1 | -1 | -1 | -8.98 | 1.18 | 0.17 | -0.17 |
| 5 | 5 | 5A | 5B | 1 | -1 | -1 | -15.61 | 1.17 | 0.29 | -0.23 |
| 6 | 6 | 6A | 6B | 1 | -1 | -1 | -25.52 | 0.99 | 0.50 | -0.20 |
| 7 | 7 | 7A | 7B | 1 | -1 | -1 | -14.35 | 1.19 | 0.18 | -1.25 |
| 8 | 8 | 8A | 8B | 1 | -1 | -1 | -41.79 | 2.65 | 2.05 | -0.00 |
| 9 | 9 | 9A | 9B | 1 | -1 | -1 | -17.03 | 1.09 | 0.11 | 0.16 |
| 10 | 10 | 10A | 10B | 1 | -1 | -1 | -37.31 | 2.52 | 1.77 | 1.63 |
| 11 | 11 | 11A | 11B | 1 | -1 | -1 | -7.97 | 1.02 | 0.15 | 0.01 |
| 12 | 12 | 12A | 12B | 1 | -1 | -1 | -14.13 | 0.89 | -0.07 | -0.15 |
| 13 | 13 | 13A | 13B | 1 | -1 | -1 | -26.01 | 0.14 | -0.78 | -0.89 |
| 14 | 14 | 14A | 14B | 1 | -1 | -1 | -11.07 | 1.42 | 0.32 | -0.25 |
| 15 | 15 | 15A | 15B | 1 | -1 | -1 | -8.62 | 0.88 | -0.17 | -0.68 |
| 16 | 16 | 16A | 16B | 1 | -1 | -1 | -15.73 | 0.83 | -0.17 | -0.88 |
| 17 | 17 | 17A | 17B | 1 | -1 | -1 | -26.24 | 0.62 | -0.11 | -0.86 |
| 18 | 18 | 18A | 18B | 1 | -1 | -1 | -12.80 | 2.95 | -0.06 | 0.35 |
| 19 | 19 | 19A | 19B | 1 | -1 | -1 | -20.65 | 2.71 | 0.24 | 0.44 |
| 20 | 20 | 20A | 20B | 1 | -1 | -1 | -21.03 | 2.49 | 0.09 | 0.53 |
| 21 | 21 | 21A | 21B | 1 | -1 | -1 | -31.40 | 1.55 | 0.51 | 0.43 |
| MD | 1.67 | 0.58 | 0.25 | |||||||
| MAD | 1.67 | 0.71 | 0.78 | |||||||
| RMSD | 1.99 | 1.30 | 1.27 | |||||||