Density functional: M11L
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 | 5.15 | 5.15 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 8.42 | 8.42 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 11.42 | 11.43 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 14.97 | 15.00 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 1.23 | 1.23 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 7.38 | 7.39 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 16.72 | 16.77 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 25.67 | 25.79 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | -0.08 | 0.76 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 6.24 | 6.70 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 12.76 | 12.97 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 18.36 | 18.44 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 3.34 | 4.09 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 9.79 | 10.30 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 17.01 | 17.24 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 22.83 | 22.90 |
| MD | 11.33 | 11.54 | |||||||
| MAD | 11.34 | 11.54 | |||||||
| RMSD | 13.47 | 13.59 | |||||||