Density functional: PW91P86
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 1 | 1A | 1B | 1 | -1 | -1 | -17.79 | -2.00 | -2.23 |
| 2 | 2 | 2A | 2B | 1 | -1 | -1 | -32.50 | -1.77 | -1.95 |
| 3 | 3 | 3A | 3B | 1 | -1 | -1 | -65.68 | 0.28 | 0.20 |
| 4 | 4 | 4A | 4B | 1 | -1 | -1 | -8.98 | -1.06 | -1.41 |
| 5 | 5 | 5A | 5B | 1 | -1 | -1 | -15.61 | -1.51 | -1.83 |
| 6 | 6 | 6A | 6B | 1 | -1 | -1 | -25.52 | -2.09 | -2.26 |
| 7 | 7 | 7A | 7B | 1 | -1 | -1 | -14.35 | -2.92 | -3.32 |
| 8 | 8 | 8A | 8B | 1 | -1 | -1 | -41.79 | -3.04 | -3.26 |
| 9 | 9 | 9A | 9B | 1 | -1 | -1 | -17.03 | -2.25 | -2.54 |
| 10 | 10 | 10A | 10B | 1 | -1 | -1 | -37.31 | -2.13 | -2.36 |
| 11 | 11 | 11A | 11B | 1 | -1 | -1 | -7.97 | -0.94 | -1.20 |
| 12 | 12 | 12A | 12B | 1 | -1 | -1 | -14.13 | -1.50 | -1.80 |
| 13 | 13 | 13A | 13B | 1 | -1 | -1 | -26.01 | -2.89 | -3.17 |
| 14 | 14 | 14A | 14B | 1 | -1 | -1 | -11.07 | -1.86 | -2.22 |
| 15 | 15 | 15A | 15B | 1 | -1 | -1 | -8.62 | -1.39 | -1.74 |
| 16 | 16 | 16A | 16B | 1 | -1 | -1 | -15.73 | -1.95 | -2.29 |
| 17 | 17 | 17A | 17B | 1 | -1 | -1 | -26.24 | -2.51 | -2.76 |
| 18 | 18 | 18A | 18B | 1 | -1 | -1 | -12.80 | -0.31 | -1.27 |
| 19 | 19 | 19A | 19B | 1 | -1 | -1 | -20.65 | -1.06 | -1.86 |
| 20 | 20 | 20A | 20B | 1 | -1 | -1 | -21.03 | -1.04 | -1.83 |
| 21 | 21 | 21A | 21B | 1 | -1 | -1 | -31.40 | -1.70 | -2.02 |
| MD | -1.70 | -2.05 | |||||||
| MAD | 1.72 | 2.07 | |||||||
| RMSD | 1.88 | 2.19 | |||||||