Density functional: LC-ωhPBE
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 | 3.12 | 3.12 | 3.22 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 5.36 | 5.37 | 5.47 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 7.28 | 7.30 | 7.39 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 8.80 | 8.85 | 8.91 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 14.36 | 14.37 | 14.39 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 19.99 | 20.01 | 20.02 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 24.83 | 24.90 | 24.85 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 28.50 | 28.66 | 28.53 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 2.39 | 3.50 | 3.28 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 2.71 | 3.42 | 3.37 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 2.97 | 3.40 | 3.38 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 3.19 | 3.42 | 3.41 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 4.84 | 5.82 | 5.36 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 6.12 | 6.80 | 6.55 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 7.20 | 7.61 | 7.52 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 7.86 | 8.08 | 8.05 |
| MD | 9.35 | 9.66 | 9.61 | |||||||
| MAD | 9.35 | 9.66 | 9.61 | |||||||
| RMSD | 12.27 | 12.42 | 12.38 | |||||||