Density functional: τHCTH
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 | 7.27 | 7.28 | 7.49 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 10.66 | 10.67 | 10.88 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 14.58 | 14.62 | 14.79 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 18.83 | 18.95 | 19.04 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 19.77 | 19.78 | 19.81 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 29.09 | 29.14 | 29.13 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 38.41 | 38.60 | 38.45 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 46.86 | 47.20 | 46.90 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 9.25 | 11.37 | 11.11 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 16.10 | 17.32 | 17.25 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 22.46 | 23.05 | 23.04 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 27.92 | 28.17 | 28.19 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 14.74 | 16.56 | 15.91 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 23.30 | 24.51 | 24.15 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 30.96 | 31.55 | 31.45 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 36.80 | 37.05 | 37.05 |
| MD | 22.94 | 23.49 | 23.42 | |||||||
| MAD | 22.94 | 23.49 | 23.42 | |||||||
| RMSD | 25.43 | 25.85 | 25.76 | |||||||