Density functional: N12
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 | 3.17 | 3.17 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.40 | 6.41 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 10.34 | 10.36 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 14.76 | 14.83 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 18.75 | 18.75 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 26.47 | 26.49 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 35.15 | 35.27 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 43.33 | 43.58 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 10.32 | 12.23 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 15.96 | 17.15 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 22.18 | 22.85 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 27.74 | 28.05 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 15.34 | 17.00 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 22.57 | 23.77 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 29.73 | 30.39 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 35.43 | 35.75 |
| MD | 21.10 | 21.63 | |||||||
| MAD | 21.10 | 21.63 | |||||||
| RMSD | 23.78 | 24.22 | |||||||