Density functional: PW91
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 1 | 1A | 1B | 1 | -1 | -1 | -17.79 | -1.09 | -1.28 |
| 2 | 2 | 2A | 2B | 1 | -1 | -1 | -32.50 | -0.89 | -1.04 |
| 3 | 3 | 3A | 3B | 1 | -1 | -1 | -65.68 | 0.88 | 0.79 |
| 4 | 4 | 4A | 4B | 1 | -1 | -1 | -8.98 | -0.46 | -0.83 |
| 5 | 5 | 5A | 5B | 1 | -1 | -1 | -15.61 | -0.87 | -1.17 |
| 6 | 6 | 6A | 6B | 1 | -1 | -1 | -25.52 | -1.56 | -1.77 |
| 7 | 7 | 7A | 7B | 1 | -1 | -1 | -14.35 | -2.30 | -2.74 |
| 8 | 8 | 8A | 8B | 1 | -1 | -1 | -41.79 | -2.67 | -3.03 |
| 9 | 9 | 9A | 9B | 1 | -1 | -1 | -17.03 | -1.53 | -1.83 |
| 10 | 10 | 10A | 10B | 1 | -1 | -1 | -37.31 | -1.54 | -1.79 |
| 11 | 11 | 11A | 11B | 1 | -1 | -1 | -7.97 | -0.24 | -0.63 |
| 12 | 12 | 12A | 12B | 1 | -1 | -1 | -14.13 | -0.68 | -1.04 |
| 13 | 13 | 13A | 13B | 1 | -1 | -1 | -26.01 | -2.12 | -2.42 |
| 14 | 14 | 14A | 14B | 1 | -1 | -1 | -11.07 | -1.01 | -1.51 |
| 15 | 15 | 15A | 15B | 1 | -1 | -1 | -8.62 | -0.89 | -1.34 |
| 16 | 16 | 16A | 16B | 1 | -1 | -1 | -15.73 | -1.42 | -1.81 |
| 17 | 17 | 17A | 17B | 1 | -1 | -1 | -26.24 | -2.14 | -2.42 |
| 18 | 18 | 18A | 18B | 1 | -1 | -1 | -12.80 | 0.91 | -0.08 |
| 19 | 19 | 19A | 19B | 1 | -1 | -1 | -20.65 | 0.21 | -0.62 |
| 20 | 20 | 20A | 20B | 1 | -1 | -1 | -21.03 | 0.24 | -0.31 |
| 21 | 21 | 21A | 21B | 1 | -1 | -1 | -31.40 | -0.82 | -1.16 |
| MD | -0.95 | -1.34 | |||||||
| MAD | 1.17 | 1.41 | |||||||
| RMSD | 1.35 | 1.61 | |||||||