Density functional: M11
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | h | h2+_1.0 | 1 | -1 | 64.4 | 0.57 | 0.58 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 4.85 | 4.85 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 8.16 | 8.16 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 10.57 | 10.57 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 12.64 | 12.64 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 19.30 | 19.30 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 24.40 | 24.40 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 28.35 | 28.36 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 4.06 | 4.13 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 5.43 | 5.50 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 5.89 | 5.95 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 6.75 | 6.81 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 3.63 | 3.66 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 5.01 | 5.04 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 6.11 | 6.14 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 7.29 | 7.32 |
| MD | 9.56 | 9.59 | |||||||
| MAD | 9.56 | 9.59 | |||||||
| RMSD | 12.22 | 12.23 | |||||||