Density functional: HSE06
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 | 3.19 | 3.19 | 3.25 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 5.95 | 5.95 | 6.01 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 8.93 | 8.93 | 8.99 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 12.02 | 12.03 | 12.08 | ||
| 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 | 19.09 | 19.10 | 19.11 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 25.39 | 25.41 | 25.41 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 31.28 | 31.33 | 31.29 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 5.74 | 6.38 | 6.31 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 9.61 | 10.24 | 10.09 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 13.67 | 14.08 | 14.02 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 17.47 | 17.69 | 17.69 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 8.67 | 9.04 | 8.99 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 13.69 | 14.21 | 13.98 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 18.52 | 18.89 | 18.76 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 22.52 | 22.73 | 22.69 |
| MD | 14.30 | 14.52 | 14.49 | |||||||
| MAD | 14.30 | 14.52 | 14.49 | |||||||
| RMSD | 16.12 | 16.29 | 16.26 | |||||||