Density functional: HSE03
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 | 3.41 | 3.41 | 3.47 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.05 | 6.05 | 6.10 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 8.94 | 8.95 | 8.99 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 11.96 | 11.99 | 12.01 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 13.18 | 13.18 | 13.19 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 19.09 | 19.10 | 19.10 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 25.35 | 25.40 | 25.36 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 31.21 | 31.32 | 31.22 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 5.81 | 6.66 | 6.41 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 9.60 | 10.18 | 10.08 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 13.60 | 13.98 | 13.94 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 17.37 | 17.58 | 17.57 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 8.74 | 9.45 | 9.07 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 13.68 | 14.22 | 13.98 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 18.46 | 18.80 | 18.69 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 22.44 | 22.64 | 22.59 |
| MD | 14.30 | 14.56 | 14.49 | |||||||
| MAD | 14.30 | 14.56 | 14.49 | |||||||
| RMSD | 16.10 | 16.29 | 16.23 | |||||||