Density functional: B3P86
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 | 3.25 | 3.25 | 3.36 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.33 | 6.33 | 6.45 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.60 | 9.61 | 9.71 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 12.91 | 12.94 | 13.02 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 20.17 | 20.17 | 20.20 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 26.68 | 26.70 | 26.71 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 33.49 | 33.56 | 33.52 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 39.82 | 39.96 | 39.84 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 6.27 | 7.53 | 7.27 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 10.69 | 11.64 | 11.48 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 15.16 | 15.72 | 15.68 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 19.20 | 19.48 | 19.50 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 9.86 | 10.84 | 10.44 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 15.45 | 16.33 | 15.95 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 20.70 | 21.25 | 21.09 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 24.97 | 25.24 | 25.22 |
| MD | 17.16 | 17.54 | 17.47 | |||||||
| MAD | 17.16 | 17.54 | 17.47 | |||||||
| RMSD | 19.80 | 20.07 | 20.01 | |||||||