Density functional: PW1PW
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 | 3.23 | 3.23 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 5.89 | 5.90 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 8.82 | 8.83 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 11.85 | 11.89 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 13.57 | 13.58 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 19.35 | 19.36 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 25.55 | 25.60 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 31.37 | 31.50 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 6.02 | 6.94 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 9.57 | 10.14 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 13.45 | 13.78 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 17.06 | 17.25 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 8.91 | 9.72 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 13.62 | 14.19 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 18.29 | 18.60 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 22.10 | 22.27 |
| MD | 14.29 | 14.55 | |||||||
| MAD | 14.29 | 14.55 | |||||||
| RMSD | 16.10 | 16.29 | |||||||