Density functional: MPW1KCIS
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 | 3.13 | 3.14 | 3.32 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.57 | 6.57 | 6.75 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 10.33 | 10.35 | 10.51 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 14.23 | 14.30 | 14.41 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 17.74 | 17.74 | 17.77 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 25.83 | 25.85 | 25.86 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 33.99 | 34.10 | 34.03 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 41.27 | 41.51 | 41.30 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 7.72 | 9.45 | 9.26 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 13.38 | 14.34 | 14.37 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 18.84 | 19.30 | 19.36 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 23.49 | 23.68 | 23.74 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 11.70 | 13.26 | 12.65 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 19.01 | 20.06 | 19.72 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 25.30 | 25.78 | 25.73 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 30.06 | 30.25 | 30.29 |
| MD | 18.91 | 19.36 | 19.32 | |||||||
| MAD | 18.91 | 19.36 | 19.32 | |||||||
| RMSD | 21.49 | 21.82 | 21.77 | |||||||