Density functional: RPBE
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 | 5.00 | 5.00 | 5.67 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 8.72 | 8.74 | 9.38 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 12.90 | 12.98 | 13.54 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 17.35 | 17.62 | 17.93 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 19.27 | 19.29 | 19.42 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 29.33 | 29.45 | 29.48 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 39.42 | 39.80 | 39.56 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 48.29 | 48.73 | 48.42 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 7.76 | 10.22 | 10.83 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 15.87 | 17.20 | 17.32 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 23.11 | 23.68 | 23.72 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 28.91 | 29.14 | 29.18 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 13.81 | 16.08 | 16.11 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 24.33 | 25.66 | 25.59 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 32.63 | 33.22 | 33.20 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 38.52 | 38.76 | 38.77 |
| MD | 22.83 | 23.47 | 23.63 | |||||||
| MAD | 22.83 | 23.47 | 23.63 | |||||||
| RMSD | 25.86 | 26.35 | 26.38 | |||||||