Density functional: B97-1
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 | 4.33 | 4.33 | 4.42 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 7.15 | 7.15 | 7.24 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 10.25 | 10.26 | 10.34 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 13.50 | 13.55 | 13.59 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 13.69 | 13.69 | 13.71 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 20.74 | 20.76 | 20.76 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 27.85 | 27.93 | 27.87 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 34.24 | 34.41 | 34.25 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 7.51 | 8.74 | 8.35 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 12.43 | 13.11 | 13.04 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 16.96 | 17.27 | 17.34 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 20.84 | 20.94 | 21.04 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 10.61 | 11.72 | 11.10 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 16.88 | 17.63 | 17.29 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 22.19 | 22.52 | 22.47 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 26.24 | 26.35 | 26.41 |
| MD | 16.59 | 16.90 | 16.83 | |||||||
| MAD | 16.59 | 16.90 | 16.83 | |||||||
| RMSD | 18.43 | 18.67 | 18.61 | |||||||