Density functional: O3LYP
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 | 3.91 | 3.91 | 4.02 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 7.35 | 7.35 | 7.46 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 11.03 | 11.05 | 11.14 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 14.82 | 14.87 | 14.93 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 22.28 | 22.28 | 22.30 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 29.70 | 29.72 | 29.72 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 37.48 | 37.56 | 37.50 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 44.57 | 44.76 | 44.59 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 10.03 | 11.46 | 11.12 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 14.85 | 15.74 | 15.66 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 20.28 | 20.79 | 20.77 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 25.07 | 25.32 | 25.33 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 14.78 | 16.03 | 15.42 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 21.16 | 22.05 | 21.69 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 27.45 | 27.95 | 27.83 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 32.32 | 32.57 | 32.55 |
| MD | 21.07 | 21.46 | 21.38 | |||||||
| MAD | 21.07 | 21.46 | 21.38 | |||||||
| RMSD | 23.72 | 24.04 | 23.95 | |||||||