Density functional: SOGGA11X
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 | 1.95 | 2.06 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 4.08 | 4.20 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 6.36 | 6.47 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 8.68 | 8.79 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 11.10 | 11.12 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 15.85 | 15.88 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 20.51 | 20.54 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 24.86 | 24.89 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 3.44 | 4.44 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 6.66 | 7.39 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 9.42 | 9.85 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 11.87 | 12.11 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 4.98 | 5.57 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 8.61 | 9.10 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 11.65 | 11.99 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 14.42 | 14.62 |
| MD | 10.28 | 10.56 | |||||||
| MAD | 10.28 | 10.56 | |||||||
| RMSD | 11.93 | 12.11 | |||||||