Density functional: M06L
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 | 4.89 | 4.89 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 8.06 | 8.06 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 11.07 | 11.07 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 14.37 | 14.37 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 14.74 | 14.74 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 21.72 | 21.72 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 29.17 | 29.17 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 36.44 | 36.44 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 5.32 | 5.34 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 12.23 | 12.28 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 17.93 | 18.00 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 22.76 | 22.85 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 11.46 | 11.47 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 19.69 | 19.70 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 26.06 | 26.10 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 31.14 | 31.21 |
| MD | 17.94 | 17.96 | |||||||
| MAD | 17.94 | 17.96 | |||||||
| RMSD | 20.11 | 20.13 | |||||||