Density functional: MN15L
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 | h | h2+_1.0 | 1 | -1 | 64.4 | 2.07 | 2.07 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 4.83 | 4.83 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 7.52 | 7.52 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 10.62 | 10.62 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | -0.30 | -0.30 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 7.88 | 7.88 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 16.63 | 16.63 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 24.37 | 24.37 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | -1.18 | -1.18 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 6.58 | 6.58 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 12.88 | 12.88 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 17.71 | 17.71 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 4.79 | 4.79 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 13.48 | 13.48 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 20.10 | 20.10 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 24.92 | 24.92 |
| MD | 10.81 | 10.81 | |||||||
| MAD | 10.99 | 10.99 | |||||||
| RMSD | 13.42 | 13.42 | |||||||