Density functional: OPBE
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 | 3.83 | 2.46 | 2.30 |
| 2 | 2 | 2A | 2B | 1 | -1 | -1 | -32.50 | 3.99 | 2.84 | 2.54 |
| 3 | 3 | 3A | 3B | 1 | -1 | -1 | -65.68 | 4.20 | 3.55 | 3.17 |
| 4 | 4 | 4A | 4B | 1 | -1 | -1 | -8.98 | 3.23 | 1.19 | 0.96 |
| 5 | 5 | 5A | 5B | 1 | -1 | -1 | -15.61 | 3.34 | 1.51 | 0.95 |
| 6 | 6 | 6A | 6B | 1 | -1 | -1 | -25.52 | 2.46 | 1.34 | 0.36 |
| 7 | 7 | 7A | 7B | 1 | -1 | -1 | -14.35 | 1.29 | -0.87 | -2.03 |
| 8 | 8 | 8A | 8B | 1 | -1 | -1 | -41.79 | -0.91 | -2.39 | -4.30 |
| 9 | 9 | 9A | 9B | 1 | -1 | -1 | -17.03 | 3.17 | 1.35 | 1.08 |
| 10 | 10 | 10A | 10B | 1 | -1 | -1 | -37.31 | 2.61 | 1.08 | 0.40 |
| 11 | 11 | 11A | 11B | 1 | -1 | -1 | -7.97 | 3.55 | 2.02 | 1.57 |
| 12 | 12 | 12A | 12B | 1 | -1 | -1 | -14.13 | 3.90 | 2.25 | 1.72 |
| 13 | 13 | 13A | 13B | 1 | -1 | -1 | -26.01 | 2.37 | 0.64 | 0.02 |
| 14 | 14 | 14A | 14B | 1 | -1 | -1 | -11.07 | 3.09 | 1.13 | 0.29 |
| 15 | 15 | 15A | 15B | 1 | -1 | -1 | -8.62 | 2.69 | 0.67 | 0.18 |
| 16 | 16 | 16A | 16B | 1 | -1 | -1 | -15.73 | 2.71 | 0.79 | -0.09 |
| 17 | 17 | 17A | 17B | 1 | -1 | -1 | -26.24 | 1.63 | 0.18 | -0.89 |
| 18 | 18 | 18A | 18B | 1 | -1 | -1 | -12.80 | 6.90 | 1.88 | 2.07 |
| 19 | 19 | 19A | 19B | 1 | -1 | -1 | -20.65 | 6.48 | 2.29 | 2.09 |
| 20 | 20 | 20A | 20B | 1 | -1 | -1 | -21.03 | 6.98 | 2.25 | 2.69 |
| 21 | 21 | 21A | 21B | 1 | -1 | -1 | -31.40 | 3.77 | 1.75 | 1.27 |
| MD | 3.39 | 1.33 | 0.78 | |||||||
| MAD | 3.48 | 1.64 | 1.48 | |||||||
| RMSD | 3.83 | 1.83 | 1.85 | |||||||