Density functional: MPW2PLYP
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 | 1.61 | 1.61 | 1.66 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 3.32 | 3.32 | 3.37 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 5.21 | 5.22 | 5.27 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 7.12 | 7.14 | 7.17 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 10.56 | 10.56 | 10.57 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 13.62 | 13.63 | 13.64 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 16.92 | 16.96 | 16.94 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 20.06 | 20.15 | 20.08 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 3.31 | 3.89 | 3.75 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 5.92 | 6.27 | 6.26 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 8.37 | 8.57 | 8.60 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 10.66 | 10.77 | 10.79 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 5.23 | 5.75 | 5.49 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 8.41 | 8.77 | 8.64 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 11.34 | 11.52 | 11.51 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 13.74 | 13.84 | 13.85 |
| MD | 9.09 | 9.25 | 9.22 | |||||||
| MAD | 9.09 | 9.25 | 9.22 | |||||||
| RMSD | 10.38 | 10.49 | 10.47 | |||||||