Density functional: TPSSh
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 | 4.36 | 4.36 | 4.49 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.99 | 6.99 | 7.12 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 10.04 | 10.05 | 10.17 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 12.19 | 12.23 | 12.33 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 20.54 | 20.54 | 20.57 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 26.34 | 26.36 | 26.38 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 33.23 | 33.29 | 33.26 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 40.12 | 40.26 | 40.15 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 5.77 | 6.98 | 6.85 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 11.16 | 12.06 | 11.97 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 16.34 | 16.88 | 16.84 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 21.04 | 21.31 | 21.31 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 10.80 | 11.75 | 11.44 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 17.61 | 18.44 | 18.15 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 23.84 | 24.37 | 24.23 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 28.77 | 29.04 | 29.01 |
| MD | 18.07 | 18.43 | 18.39 | |||||||
| MAD | 18.07 | 18.43 | 18.39 | |||||||
| RMSD | 20.67 | 20.94 | 20.89 | |||||||