Density functional: OLYP
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 | 3.84 | 2.40 | 2.24 |
| 2 | 2 | 2A | 2B | 1 | -1 | -1 | -32.50 | 4.58 | 3.38 | 3.00 |
| 3 | 3 | 3A | 3B | 1 | -1 | -1 | -65.68 | 5.72 | 5.02 | 4.57 |
| 4 | 4 | 4A | 4B | 1 | -1 | -1 | -8.98 | 3.07 | 0.95 | 0.80 |
| 5 | 5 | 5A | 5B | 1 | -1 | -1 | -15.61 | 3.34 | 1.36 | 0.86 |
| 6 | 6 | 6A | 6B | 1 | -1 | -1 | -25.52 | 2.83 | 1.59 | 0.56 |
| 7 | 7 | 7A | 7B | 1 | -1 | -1 | -14.35 | 2.58 | 0.31 | -0.82 |
| 8 | 8 | 8A | 8B | 1 | -1 | -1 | -41.79 | 2.00 | 0.41 | -1.61 |
| 9 | 9 | 9A | 9B | 1 | -1 | -1 | -17.03 | 3.25 | 1.36 | 1.08 |
| 10 | 10 | 10A | 10B | 1 | -1 | -1 | -37.31 | 3.85 | 2.21 | 1.47 |
| 11 | 11 | 11A | 11B | 1 | -1 | -1 | -7.97 | 3.07 | 1.46 | 1.08 |
| 12 | 12 | 12A | 12B | 1 | -1 | -1 | -14.13 | 3.45 | 1.78 | 1.21 |
| 13 | 13 | 13A | 13B | 1 | -1 | -1 | -26.01 | 2.42 | 0.68 | -0.07 |
| 14 | 14 | 14A | 14B | 1 | -1 | -1 | -11.07 | 3.42 | 1.46 | 0.60 |
| 15 | 15 | 15A | 15B | 1 | -1 | -1 | -8.62 | 2.61 | 0.53 | 0.13 |
| 16 | 16 | 16A | 16B | 1 | -1 | -1 | -15.73 | 2.85 | 0.82 | -0.01 |
| 17 | 17 | 17A | 17B | 1 | -1 | -1 | -26.24 | 2.21 | 0.69 | -0.48 |
| 18 | 18 | 18A | 18B | 1 | -1 | -1 | -12.80 | 6.29 | 1.40 | 1.65 |
| 19 | 19 | 19A | 19B | 1 | -1 | -1 | -20.65 | 6.18 | 2.06 | 1.85 |
| 20 | 20 | 20A | 20B | 1 | -1 | -1 | -21.03 | 6.46 | 1.57 | 2.05 |
| 21 | 21 | 21A | 21B | 1 | -1 | -1 | -31.40 | 3.86 | 1.79 | 1.24 |
| MD | 3.71 | 1.58 | 1.02 | |||||||
| MAD | 3.71 | 1.58 | 1.30 | |||||||
| RMSD | 3.94 | 1.90 | 1.67 | |||||||