Density functional: B3PW91
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 | 3.79 | 3.79 | 3.99 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.67 | 6.68 | 6.87 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.85 | 9.86 | 10.05 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 13.14 | 13.19 | 13.33 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 15.91 | 15.91 | 15.96 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 22.56 | 22.58 | 22.61 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 29.59 | 29.68 | 29.63 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 36.11 | 36.33 | 36.16 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 5.45 | 7.19 | 7.01 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 10.10 | 11.32 | 11.20 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 14.82 | 15.50 | 15.46 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 19.07 | 19.38 | 19.39 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 8.91 | 10.31 | 9.86 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 14.91 | 16.09 | 15.68 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 20.51 | 21.19 | 21.03 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 24.99 | 25.31 | 25.28 |
| MD | 16.02 | 16.52 | 16.47 | |||||||
| MAD | 16.02 | 16.52 | 16.47 | |||||||
| RMSD | 18.25 | 18.61 | 18.55 | |||||||