Density functional: MN12L
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 | -6.22 | -6.21 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | -1.13 | -1.12 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 4.02 | 4.03 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 9.18 | 9.19 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | -6.39 | -6.39 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | -0.38 | -0.38 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 7.13 | 7.13 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 14.60 | 14.60 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 0.11 | 0.24 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 6.95 | 7.07 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 12.95 | 13.06 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 17.88 | 17.97 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 4.89 | 4.96 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 12.56 | 12.63 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 18.92 | 18.98 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 24.19 | 24.24 |
| MD | 7.45 | 7.50 | |||||||
| MAD | 9.22 | 9.26 | |||||||
| RMSD | 11.47 | 11.51 | |||||||