Density functional: M052X
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 | 3.09 | 3.09 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 5.04 | 5.04 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 7.49 | 7.49 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 10.14 | 10.14 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 8.01 | 8.01 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 13.84 | 13.84 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 18.66 | 18.66 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 22.33 | 22.33 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 4.25 | 4.32 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 5.27 | 5.41 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 6.69 | 6.86 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 8.52 | 8.66 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 4.17 | 4.19 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 5.00 | 5.05 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 7.10 | 7.22 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 9.00 | 9.13 |
| MD | 8.66 | 8.71 | |||||||
| MAD | 8.66 | 8.71 | |||||||
| RMSD | 10.10 | 10.14 | |||||||