Density functional: B97-2
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 | 5.15 | 5.15 | 5.39 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 7.84 | 7.84 | 8.08 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 10.88 | 10.90 | 11.11 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 14.13 | 14.20 | 14.36 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 13.06 | 13.07 | 13.11 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 20.02 | 20.05 | 20.07 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 27.27 | 27.39 | 27.32 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 33.92 | 34.18 | 33.96 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 6.35 | 8.21 | 8.25 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 11.24 | 12.28 | 12.37 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 15.99 | 16.49 | 16.54 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 20.13 | 20.34 | 20.39 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 9.13 | 10.81 | 10.35 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 15.40 | 16.53 | 16.25 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 21.07 | 21.59 | 21.55 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 25.47 | 25.68 | 25.71 |
| MD | 16.07 | 16.55 | 16.55 | |||||||
| MAD | 16.07 | 16.55 | 16.55 | |||||||
| RMSD | 17.88 | 18.23 | 18.21 | |||||||