Density functional: BPBE
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 | 4.99 | 4.99 | 5.23 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 8.73 | 8.74 | 8.97 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 12.89 | 12.91 | 13.13 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 17.26 | 17.33 | 17.49 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 19.31 | 19.31 | 19.37 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 28.69 | 28.72 | 28.75 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 38.27 | 38.38 | 38.32 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 46.90 | 47.18 | 46.95 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 8.92 | 11.17 | 10.81 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 16.03 | 17.55 | 17.36 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 22.84 | 23.63 | 23.61 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 28.64 | 28.98 | 29.02 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 15.00 | 16.81 | 16.15 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 24.24 | 25.76 | 25.17 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 32.15 | 32.96 | 32.77 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 38.15 | 38.50 | 38.50 |
| MD | 22.69 | 23.31 | 23.23 | |||||||
| MAD | 22.69 | 23.31 | 23.23 | |||||||
| RMSD | 25.50 | 25.99 | 25.90 | |||||||