Density functional: ωB97X-D3
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. | D3(0) | ||||
|---|---|---|---|---|---|---|---|---|
| 1 | h | h2+_1.0 | 1 | -1 | 64.4 | 3.90 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.42 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.00 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 11.48 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 14.26 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 20.32 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 26.02 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 30.87 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 5.06 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 7.49 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 8.94 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 9.86 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 7.10 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 10.40 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 12.57 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 13.90 |
| MD | 12.35 | |||||||
| MAD | 12.35 | |||||||
| RMSD | 14.33 | |||||||