Density functional: TPSS1KCIS
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 | 4.14 | 4.14 | 4.27 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.69 | 6.70 | 6.82 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.60 | 9.62 | 9.73 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 12.72 | 12.78 | 12.85 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 16.69 | 16.70 | 16.72 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 22.66 | 22.68 | 22.68 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 29.66 | 29.76 | 29.68 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 36.53 | 36.75 | 36.56 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 6.18 | 7.75 | 7.40 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 11.56 | 12.44 | 12.41 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 16.70 | 17.12 | 17.18 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 21.25 | 21.42 | 21.49 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 10.62 | 12.04 | 11.35 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 17.47 | 18.43 | 18.05 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 23.56 | 24.00 | 23.94 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 28.29 | 28.46 | 28.50 |
| MD | 17.15 | 17.55 | 17.48 | |||||||
| MAD | 17.15 | 17.55 | 17.48 | |||||||
| RMSD | 19.36 | 19.66 | 19.59 | |||||||