Density functional: revTPSS
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 | 4.54 | 4.54 | 4.68 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 7.40 | 7.41 | 7.55 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 10.68 | 10.69 | 10.82 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 14.20 | 14.25 | 14.34 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 22.40 | 22.40 | 22.44 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 29.13 | 29.14 | 29.16 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 36.74 | 36.80 | 36.77 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 44.29 | 44.44 | 44.33 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 7.25 | 8.39 | 8.32 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 13.90 | 14.66 | 14.66 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 19.92 | 20.39 | 20.37 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 25.16 | 25.41 | 25.41 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 14.15 | 15.11 | 14.80 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 22.33 | 23.06 | 22.86 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 29.36 | 29.81 | 29.73 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 34.86 | 35.10 | 35.07 |
| MD | 21.02 | 21.35 | 21.33 | |||||||
| MAD | 21.02 | 21.35 | 21.33 | |||||||
| RMSD | 23.85 | 24.11 | 24.07 | |||||||