Density functional: DSD-PBEP86
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | h | h2+_1.0 | 1 | -1 | 64.4 | 1.05 | 1.10 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 2.19 | 2.25 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 3.38 | 3.44 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 4.47 | 4.53 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 5.83 | 5.84 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 7.44 | 7.45 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 9.40 | 9.42 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 11.44 | 11.45 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 1.10 | 1.54 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 2.48 | 2.77 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 3.98 | 4.13 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 5.60 | 5.68 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 2.17 | 2.45 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 4.05 | 4.25 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 6.11 | 6.23 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 7.98 | 8.05 |
| MD | 4.92 | 5.04 | |||||||
| MAD | 4.92 | 5.04 | |||||||
| RMSD | 5.71 | 5.78 | |||||||