Density functional: revTPSSh
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 | 4.04 | 4.04 | 4.15 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.59 | 6.59 | 6.69 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.48 | 9.50 | 9.59 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 12.59 | 12.63 | 12.70 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 20.16 | 20.16 | 20.19 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 25.82 | 25.84 | 25.85 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 32.37 | 32.43 | 32.40 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 39.00 | 39.14 | 39.02 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 5.36 | 6.43 | 6.27 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 10.83 | 11.58 | 11.52 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 15.92 | 16.39 | 16.35 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 20.48 | 20.72 | 20.71 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 10.80 | 11.70 | 11.34 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 17.52 | 18.22 | 17.98 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 23.55 | 24.00 | 23.87 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 28.38 | 28.62 | 28.58 |
| MD | 17.68 | 18.00 | 17.95 | |||||||
| MAD | 17.68 | 18.00 | 17.95 | |||||||
| RMSD | 20.24 | 20.47 | 20.42 | |||||||