Density functional: B97-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) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | h | h2+_1.0 | 1 | -1 | 64.4 | 7.02 | 7.52 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 10.59 | 11.07 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 14.70 | 15.12 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 19.21 | 19.46 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 21.51 | 21.65 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 31.72 | 31.78 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 42.09 | 41.91 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 51.15 | 50.84 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 10.67 | 10.65 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 17.64 | 17.69 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 23.90 | 23.98 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 29.17 | 29.24 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 16.09 | 15.50 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 25.22 | 24.97 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 32.58 | 32.57 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 38.10 | 38.15 |
| MD | 24.46 | 24.50 | |||||||
| MAD | 24.46 | 24.50 | |||||||
| RMSD | 27.23 | 27.20 | |||||||