Density functional: B3LYP
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(0) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | h | h2+_1.0 | 1 | -1 | 64.4 | 3.17 | 3.17 | 3.38 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.34 | 6.34 | 6.54 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.82 | 9.83 | 10.02 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 13.42 | 13.47 | 13.62 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 19.84 | 19.84 | 19.89 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 26.87 | 26.89 | 26.92 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 33.91 | 33.99 | 33.96 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 40.20 | 40.40 | 40.25 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 6.00 | 7.50 | 7.53 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 11.52 | 12.55 | 12.56 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 16.41 | 17.01 | 16.98 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 20.54 | 20.83 | 20.83 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 9.77 | 11.02 | 10.72 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 16.38 | 17.36 | 17.12 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 21.87 | 22.46 | 22.34 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 26.09 | 26.38 | 26.35 |
| MD | 17.63 | 18.07 | 18.06 | |||||||
| MAD | 17.63 | 18.07 | 18.06 | |||||||
| RMSD | 20.30 | 20.60 | 20.57 | |||||||