Density functional: PW91P86
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | h | h2+_1.0 | 1 | -1 | 64.4 | 3.45 | 3.45 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 7.47 | 7.47 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 11.74 | 11.75 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 16.10 | 16.13 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 25.26 | 25.27 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 34.22 | 34.23 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 43.20 | 43.24 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 51.23 | 51.32 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 12.73 | 13.39 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 18.97 | 19.33 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 24.94 | 25.11 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 30.05 | 30.11 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 19.21 | 19.81 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 27.21 | 27.61 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 34.03 | 34.21 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 39.27 | 39.33 |
| MD | 24.94 | 25.11 | |||||||
| MAD | 24.94 | 25.11 | |||||||
| RMSD | 28.09 | 28.22 | |||||||