Density functional: MN15
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 | -2.65 | -2.65 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 1.85 | 1.85 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 6.63 | 6.63 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 11.36 | 11.36 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 8.84 | 8.84 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 16.42 | 16.42 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 23.58 | 23.58 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 29.56 | 29.56 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 3.08 | 3.08 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 7.19 | 7.19 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 10.72 | 10.73 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 13.43 | 13.43 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 5.49 | 5.49 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 9.88 | 9.88 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 13.68 | 13.68 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 16.40 | 16.40 |
| MD | 10.97 | 10.97 | |||||||
| MAD | 11.30 | 11.30 | |||||||
| RMSD | 13.47 | 13.47 | |||||||