Density functional: DSD-PBEB95
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 | 1.11 | 1.16 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 2.42 | 2.47 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 3.86 | 3.91 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 5.26 | 5.31 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 5.82 | 5.83 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 8.32 | 8.33 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 11.02 | 11.03 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 13.61 | 13.62 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 1.78 | 2.21 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 3.61 | 3.92 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 5.47 | 5.67 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 7.37 | 7.47 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 2.54 | 2.79 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 4.79 | 5.00 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 7.24 | 7.38 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 9.26 | 9.35 |
| MD | 5.84 | 5.97 | |||||||
| MAD | 5.84 | 5.97 | |||||||
| RMSD | 6.74 | 6.82 | |||||||