Density functional: SCAN
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) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | h | h2+_1.0 | 1 | -1 | 64.4 | 3.45 | 3.45 | 3.48 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.11 | 6.11 | 6.14 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.22 | 9.22 | 9.25 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 12.59 | 12.60 | 12.62 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 17.53 | 17.53 | 17.53 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 24.54 | 24.55 | 24.55 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 32.13 | 32.13 | 32.13 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 39.28 | 39.28 | 39.29 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 6.53 | 6.66 | 6.78 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 11.58 | 11.81 | 11.80 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 16.71 | 16.95 | 16.88 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 21.42 | 21.59 | 21.54 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 12.19 | 12.24 | 12.34 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 18.81 | 18.94 | 18.94 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 24.77 | 24.96 | 24.88 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 29.67 | 29.82 | 29.75 |
| MD | 17.91 | 17.99 | 17.99 | |||||||
| MAD | 17.91 | 17.99 | 17.99 | |||||||
| RMSD | 20.45 | 20.52 | 20.51 | |||||||