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 | h | h2+_1.0 | 1 | -1 | 64.4 | 4.10 | 4.17 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 7.91 | 7.99 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 12.07 | 12.15 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 16.41 | 16.48 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 19.99 | 20.01 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 29.11 | 29.13 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 38.36 | 38.38 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 46.66 | 46.68 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 11.77 | 12.36 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 18.31 | 18.79 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 24.60 | 24.94 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 29.97 | 30.18 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 18.09 | 18.43 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 26.61 | 26.91 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 33.87 | 34.11 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 39.35 | 39.52 |
| MD | 23.57 | 23.76 | |||||||
| MAD | 23.57 | 23.76 | |||||||
| RMSD | 26.34 | 26.49 | |||||||