Density functional: revPBE
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 | 5.05 | 5.05 | 5.46 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 8.79 | 8.80 | 9.20 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 12.97 | 13.02 | 13.37 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 17.41 | 17.56 | 17.79 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 19.28 | 19.30 | 19.40 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 29.21 | 29.28 | 29.33 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 39.20 | 39.43 | 39.31 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 48.03 | 48.44 | 48.14 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 7.90 | 10.41 | 10.27 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 15.80 | 17.23 | 17.22 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 22.96 | 23.63 | 23.67 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 28.78 | 29.05 | 29.11 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 13.95 | 16.15 | 15.53 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 24.19 | 25.62 | 25.30 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 32.44 | 33.12 | 33.07 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 38.39 | 38.68 | 38.70 |
| MD | 22.77 | 23.42 | 23.43 | |||||||
| MAD | 22.77 | 23.42 | 23.43 | |||||||
| RMSD | 25.76 | 26.25 | 26.21 | |||||||