Density functional: M08HX
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | h | h2+_1.0 | 1 | -1 | 64.4 | 3.43 | 3.43 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 5.87 | 5.87 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 8.20 | 8.20 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 10.59 | 10.59 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 5.37 | 5.37 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 11.65 | 11.65 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 17.37 | 17.37 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 21.78 | 21.78 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 2.64 | 2.66 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 4.96 | 4.99 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 7.00 | 7.06 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 9.09 | 9.16 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 4.05 | 4.06 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 6.24 | 6.25 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 8.67 | 8.69 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 11.07 | 11.12 |
| MD | 8.62 | 8.64 | |||||||
| MAD | 8.62 | 8.64 | |||||||
| RMSD | 9.94 | 9.96 | |||||||