Density functional: N12SX
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 | 4.39 | 4.46 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.85 | 6.92 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.53 | 9.60 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 12.40 | 12.47 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 11.49 | 11.51 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 17.42 | 17.44 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 23.77 | 23.78 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 29.62 | 29.64 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 6.95 | 7.60 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 10.45 | 10.99 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 14.44 | 14.83 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 18.19 | 18.43 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 9.34 | 9.70 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 14.18 | 14.52 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 18.98 | 19.25 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 22.93 | 23.12 |
| MD | 14.43 | 14.64 | |||||||
| MAD | 14.43 | 14.64 | |||||||
| RMSD | 15.93 | 16.09 | |||||||