Density functional: M05
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 | 4.57 | 4.57 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 7.51 | 7.51 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 10.63 | 10.64 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 14.46 | 14.48 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 14.75 | 14.75 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 22.63 | 22.64 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 29.32 | 29.35 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 35.35 | 35.42 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 2.71 | 3.25 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 7.74 | 8.16 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 12.23 | 12.54 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 15.74 | 15.93 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 5.91 | 6.34 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 12.68 | 13.03 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 17.65 | 17.92 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 21.41 | 21.58 |
| MD | 14.71 | 14.88 | |||||||
| MAD | 14.71 | 14.88 | |||||||
| RMSD | 17.08 | 17.20 | |||||||