Density functional: HISS
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 | 2.71 | 2.71 | 2.75 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 4.41 | 4.41 | 4.45 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 6.22 | 6.23 | 6.26 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 8.13 | 8.15 | 8.16 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 10.36 | 10.36 | 10.36 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 14.08 | 14.09 | 14.09 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 18.06 | 18.09 | 18.06 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 21.96 | 22.04 | 21.96 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 2.15 | 2.85 | 2.60 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 3.86 | 4.40 | 4.25 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 6.38 | 6.75 | 6.67 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 9.29 | 9.51 | 9.48 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 3.30 | 3.86 | 3.55 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 5.83 | 6.30 | 6.06 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 9.11 | 9.45 | 9.30 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 12.35 | 12.55 | 12.49 |
| MD | 8.64 | 8.86 | 8.78 | |||||||
| MAD | 8.64 | 8.86 | 8.78 | |||||||
| RMSD | 10.22 | 10.36 | 10.30 | |||||||