Density functional: PBE0
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 | 3.32 | 3.32 | 3.42 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.04 | 6.04 | 6.14 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.00 | 9.01 | 9.10 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 12.06 | 12.09 | 12.16 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 13.11 | 13.11 | 13.13 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 19.04 | 19.05 | 19.07 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 25.34 | 25.38 | 25.36 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 31.18 | 31.29 | 31.21 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 5.68 | 6.56 | 6.49 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 9.33 | 9.99 | 9.94 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 13.28 | 13.72 | 13.67 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 16.93 | 17.16 | 17.15 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 8.52 | 9.22 | 9.00 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 13.39 | 13.98 | 13.80 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 18.14 | 18.56 | 18.44 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 21.99 | 22.22 | 22.18 |
| MD | 14.15 | 14.42 | 14.39 | |||||||
| MAD | 14.15 | 14.42 | 14.39 | |||||||
| RMSD | 15.95 | 16.16 | 16.12 | |||||||