Density functional: BP86
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 | 4.26 | 4.27 | 4.42 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 8.21 | 8.21 | 8.37 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 12.45 | 12.47 | 12.61 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 16.81 | 16.87 | 16.97 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 25.31 | 25.31 | 25.34 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 34.48 | 34.51 | 34.52 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 43.77 | 43.87 | 43.81 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 52.14 | 52.35 | 52.17 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 9.87 | 11.65 | 11.24 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 16.74 | 18.00 | 17.75 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 23.22 | 23.91 | 23.84 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 28.75 | 29.06 | 29.07 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 16.13 | 17.55 | 16.94 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 24.88 | 26.10 | 25.56 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 32.33 | 33.02 | 32.81 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 38.06 | 38.37 | 38.34 |
| MD | 24.21 | 24.72 | 24.61 | |||||||
| MAD | 24.21 | 24.72 | 24.61 | |||||||
| RMSD | 27.50 | 27.89 | 27.79 | |||||||