Density functional: τHCTHhyb
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 | 5.23 | 5.23 | 5.33 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 8.20 | 8.20 | 8.30 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 11.52 | 11.53 | 11.62 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 15.05 | 15.10 | 15.15 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 15.17 | 15.17 | 15.19 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 22.79 | 22.80 | 22.81 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 30.40 | 30.48 | 30.42 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 37.35 | 37.53 | 37.37 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 8.34 | 9.60 | 9.33 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 13.49 | 14.24 | 14.21 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 18.32 | 18.74 | 18.75 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 22.62 | 22.84 | 22.85 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 12.15 | 13.27 | 12.74 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 18.56 | 19.33 | 19.04 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 24.33 | 24.74 | 24.66 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 28.96 | 29.17 | 29.15 |
| MD | 18.28 | 18.62 | 18.56 | |||||||
| MAD | 18.28 | 18.62 | 18.56 | |||||||
| RMSD | 20.22 | 20.50 | 20.43 | |||||||