Density functional: B3LYP-NL
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 | 3.12 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.30 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.79 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 13.39 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 20.03 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 27.01 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 33.99 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 40.25 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 7.81 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 12.60 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 16.99 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 20.83 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 11.48 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 17.33 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 22.35 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 26.31 |
| MD | 18.10 | |||||||
| MAD | 18.10 | |||||||
| RMSD | 20.61 | |||||||