Density functional: MPWKCIS1K
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 | h | h2+_1.0 | 1 | -1 | 64.4 | 2.09 | 2.09 | 2.21 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 4.38 | 4.39 | 4.50 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 6.88 | 6.90 | 7.00 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 9.44 | 9.49 | 9.55 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 11.15 | 11.15 | 11.17 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 15.79 | 15.81 | 15.81 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 20.82 | 20.90 | 20.84 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 25.52 | 25.71 | 25.54 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 2.38 | 3.73 | 3.45 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 4.90 | 5.71 | 5.67 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 7.81 | 8.26 | 8.27 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 10.58 | 10.81 | 10.83 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 2.92 | 4.12 | 3.55 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 6.23 | 7.07 | 6.75 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 9.75 | 10.18 | 10.11 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 12.66 | 12.88 | 12.87 |
| MD | 9.58 | 9.95 | 9.88 | |||||||
| MAD | 9.58 | 9.95 | 9.88 | |||||||
| RMSD | 11.52 | 11.73 | 11.68 | |||||||