Density functional: PBE
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 | 4.25 | 4.25 | 4.38 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 8.11 | 8.11 | 8.25 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 12.33 | 12.34 | 12.47 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 16.73 | 16.75 | 16.86 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 19.55 | 19.55 | 19.59 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 28.89 | 28.90 | 28.92 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 38.25 | 38.28 | 38.28 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 46.56 | 46.65 | 46.59 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 11.29 | 12.14 | 12.25 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 18.00 | 18.70 | 18.68 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 24.40 | 24.86 | 24.80 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 29.80 | 30.04 | 30.02 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 17.57 | 18.20 | 18.16 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 26.33 | 26.94 | 26.81 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 33.69 | 34.13 | 34.01 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 39.21 | 39.44 | 39.40 |
| MD | 23.44 | 23.70 | 23.72 | |||||||
| MAD | 23.44 | 23.70 | 23.72 | |||||||
| RMSD | 26.19 | 26.42 | 26.41 | |||||||