Density functional: PKZB
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 | 4.22 | 4.50 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 8.28 | 9.87 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 12.76 | 16.20 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 17.45 | 19.76 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 19.20 | 20.73 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 30.55 | 33.25 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 41.46 | 42.66 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 50.81 | 51.29 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 5.37 | 9.71 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 13.98 | 15.60 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 21.69 | 22.48 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 27.77 | 28.27 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 11.47 | 15.56 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 22.46 | 23.84 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 31.23 | 31.76 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 37.35 | 37.61 |
| MD | 22.25 | 23.94 | |||||||
| MAD | 22.25 | 23.94 | |||||||
| RMSD | 25.77 | 26.96 | |||||||