Density functional: MN12SX
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 | 2.61 | 2.62 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 5.08 | 5.10 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 6.81 | 6.82 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 8.89 | 8.90 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | -0.90 | -0.90 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 4.02 | 4.03 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 11.28 | 11.29 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 18.27 | 18.27 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 1.21 | 1.39 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 6.73 | 6.90 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 11.67 | 11.82 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 15.70 | 15.81 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 4.65 | 4.75 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 10.56 | 10.66 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 15.47 | 15.55 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 19.56 | 19.63 |
| MD | 8.85 | 8.92 | |||||||
| MAD | 8.96 | 9.03 | |||||||
| RMSD | 10.67 | 10.72 | |||||||