Density functional: TPSS
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 | 4.88 | 4.88 | 5.04 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 7.85 | 7.85 | 8.01 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 11.29 | 11.30 | 11.44 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 15.01 | 15.05 | 15.16 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 22.91 | 22.91 | 22.95 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 29.81 | 29.83 | 29.85 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 37.80 | 37.86 | 37.84 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 45.65 | 45.79 | 45.69 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 7.72 | 8.98 | 8.90 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 14.28 | 15.24 | 15.13 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 20.40 | 20.96 | 20.91 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 25.80 | 26.07 | 26.07 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 14.15 | 15.11 | 14.86 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 22.45 | 23.34 | 23.03 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 29.70 | 30.26 | 30.11 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 35.31 | 35.58 | 35.54 |
| MD | 21.56 | 21.94 | 21.91 | |||||||
| MAD | 21.56 | 21.94 | 21.91 | |||||||
| RMSD | 24.42 | 24.71 | 24.66 | |||||||