Density functional: PBEhPBE
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 | 4.08 | 4.08 | 4.15 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 7.98 | 7.98 | 8.04 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 12.21 | 12.22 | 12.28 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 16.62 | 16.66 | 16.69 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 19.52 | 19.53 | 19.54 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 28.88 | 28.90 | 28.89 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 38.17 | 38.24 | 38.18 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 46.45 | 46.60 | 46.46 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 11.22 | 12.29 | 11.90 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 18.02 | 18.65 | 18.56 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 24.33 | 24.67 | 24.69 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 29.69 | 29.87 | 29.90 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 17.58 | 18.54 | 17.97 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 26.30 | 26.96 | 26.64 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 33.55 | 33.88 | 33.81 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 39.06 | 39.23 | 39.23 |
| MD | 23.35 | 23.64 | 23.56 | |||||||
| MAD | 23.35 | 23.64 | 23.56 | |||||||
| RMSD | 26.11 | 26.36 | 26.28 | |||||||