Density functional: M062X
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 | 1.48 | 1.48 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 4.02 | 4.02 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 6.97 | 6.97 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 10.06 | 10.06 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 8.74 | 8.74 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 13.64 | 13.64 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 18.39 | 18.39 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 22.39 | 22.39 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 3.20 | 3.21 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 4.64 | 4.67 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 6.39 | 6.46 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 8.61 | 8.69 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 4.59 | 4.59 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 6.07 | 6.08 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 8.48 | 8.51 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 10.70 | 10.75 |
| MD | 8.65 | 8.67 | |||||||
| MAD | 8.65 | 8.67 | |||||||
| RMSD | 10.19 | 10.20 | |||||||