Density functional: M06
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 | 2.95 | 2.95 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.55 | 6.55 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 10.11 | 10.11 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 14.02 | 14.02 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 13.76 | 13.76 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 20.71 | 20.71 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 27.35 | 27.35 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 33.56 | 33.56 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 2.80 | 2.94 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 7.95 | 8.18 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 12.58 | 12.81 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 16.28 | 16.45 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 6.46 | 6.51 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 13.03 | 13.15 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 17.97 | 18.16 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 21.82 | 21.97 |
| MD | 14.24 | 14.32 | |||||||
| MAD | 14.24 | 14.32 | |||||||
| RMSD | 16.48 | 16.55 | |||||||