Density functional: HCTH
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 | 6.61 | 6.61 | 7.10 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 9.99 | 10.00 | 10.48 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 13.83 | 13.85 | 14.30 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 17.99 | 18.08 | 18.43 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 20.01 | 20.02 | 20.11 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 30.08 | 30.11 | 30.17 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 40.33 | 40.46 | 40.42 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 49.34 | 49.63 | 49.42 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 8.13 | 10.21 | 10.91 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 16.25 | 17.40 | 17.59 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 23.71 | 24.23 | 24.29 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 29.51 | 29.68 | 29.76 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 14.11 | 16.00 | 16.11 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 24.48 | 25.75 | 25.61 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 32.97 | 33.54 | 33.50 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 38.77 | 38.97 | 39.01 |
| MD | 23.51 | 24.03 | 24.20 | |||||||
| MAD | 23.51 | 24.03 | 24.20 | |||||||
| RMSD | 26.43 | 26.82 | 26.88 | |||||||