Density functional: OPBE
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 | 6.62 | 6.63 | 7.57 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 9.99 | 10.03 | 10.94 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 13.79 | 13.95 | 14.72 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 17.89 | 18.37 | 18.77 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 19.21 | 19.25 | 19.50 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 28.77 | 28.99 | 29.05 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 39.09 | 39.69 | 39.35 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 48.48 | 49.12 | 48.72 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 6.45 | 10.28 | 10.76 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 13.62 | 15.65 | 15.85 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 21.39 | 22.25 | 22.37 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 27.85 | 28.17 | 28.27 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 12.01 | 15.59 | 15.14 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 22.12 | 24.22 | 24.03 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 31.35 | 32.25 | 32.27 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 37.93 | 38.28 | 38.34 |
| MD | 22.29 | 23.30 | 23.48 | |||||||
| MAD | 22.29 | 23.30 | 23.48 | |||||||
| RMSD | 25.30 | 26.04 | 26.07 | |||||||