Density functional: TPSS0
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 | 3.58 | 3.58 | 3.74 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 5.73 | 5.74 | 5.89 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 8.22 | 8.23 | 8.37 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 17.07 | 17.07 | 17.11 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 21.26 | 21.27 | 21.30 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 26.53 | 26.59 | 26.57 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 32.00 | 32.14 | 32.04 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 2.98 | 4.15 | 4.15 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 6.64 | 7.49 | 7.46 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 10.42 | 10.95 | 10.89 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 14.06 | 14.33 | 14.31 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 5.94 | 6.88 | 6.66 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 10.57 | 11.36 | 11.15 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 15.26 | 15.77 | 15.64 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 19.16 | 19.42 | 19.37 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | |||
| MD | 13.30 | 13.66 | 13.64 | |||||||
| MAD | 13.30 | 13.66 | 13.64 | |||||||
| RMSD | 15.69 | 15.91 | 15.88 | |||||||