Density functional: PBE1KCIS
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 | 2.58 | 2.58 | 2.68 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 5.78 | 5.79 | 5.88 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.24 | 9.26 | 9.33 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 12.79 | 12.85 | 12.89 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 16.06 | 16.07 | 16.08 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 23.26 | 23.28 | 23.28 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 30.53 | 30.61 | 30.54 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 36.98 | 37.18 | 37.00 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 7.04 | 8.38 | 7.93 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 11.75 | 12.49 | 12.40 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 16.39 | 16.73 | 16.79 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 20.40 | 20.51 | 20.61 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 10.15 | 11.37 | 10.67 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 16.26 | 17.08 | 16.69 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 21.62 | 21.98 | 21.92 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 25.71 | 25.83 | 25.89 |
| MD | 16.66 | 17.00 | 16.91 | |||||||
| MAD | 16.66 | 17.00 | 16.91 | |||||||
| RMSD | 18.97 | 19.22 | 19.14 | |||||||