Density functional: DSD-BLYP
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 | 1.21 | 1.21 | 1.26 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 2.36 | 2.36 | 2.41 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 3.64 | 3.64 | 3.69 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 4.88 | 4.90 | 4.93 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 6.50 | 6.50 | 6.51 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 8.27 | 8.28 | 8.28 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 10.36 | 10.39 | 10.37 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 12.47 | 12.54 | 12.48 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 1.57 | 2.10 | 2.04 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 3.37 | 3.68 | 3.70 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 5.14 | 5.31 | 5.33 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 6.94 | 7.03 | 7.05 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 2.96 | 3.44 | 3.25 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 5.26 | 5.59 | 5.48 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 7.54 | 7.71 | 7.70 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 9.54 | 9.63 | 9.63 |
| MD | 5.75 | 5.90 | 5.88 | |||||||
| MAD | 5.75 | 5.90 | 5.88 | |||||||
| RMSD | 6.57 | 6.67 | 6.65 | |||||||