Density functional: VV10
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. | VV10 | ||||
|---|---|---|---|---|---|---|---|---|
| 1 | h | h2+_1.0 | 1 | -1 | 64.4 | 4.24 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 7.90 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 12.13 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 16.65 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 19.38 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 28.96 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 38.34 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 46.60 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 11.14 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 18.37 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 24.52 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 29.63 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 17.42 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 26.48 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 33.47 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 38.75 |
| MD | 23.37 | |||||||
| MAD | 23.37 | |||||||
| RMSD | 26.13 | |||||||