Density functional: rPW86PBE
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 | 4.27 | 4.27 | 4.40 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 7.93 | 7.93 | 8.06 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 12.16 | 12.16 | 12.28 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 16.67 | 16.70 | 16.80 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 19.26 | 19.26 | 19.30 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 28.86 | 28.87 | 28.89 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 38.27 | 38.32 | 38.31 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 46.57 | 46.68 | 46.60 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 9.86 | 10.83 | 10.83 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 17.60 | 18.36 | 18.31 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 24.10 | 24.58 | 24.54 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 29.43 | 29.68 | 29.67 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 16.22 | 16.96 | 16.81 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 25.80 | 26.48 | 26.28 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 33.13 | 33.59 | 33.47 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 38.59 | 38.83 | 38.79 |
| MD | 23.05 | 23.34 | 23.33 | |||||||
| MAD | 23.05 | 23.34 | 23.33 | |||||||
| RMSD | 25.88 | 26.13 | 26.10 | |||||||