Density functional: mPW1LYP
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | h | h2+_1.0 | 1 | -1 | 64.4 | 2.77 | 2.77 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 5.75 | 5.75 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.04 | 9.05 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 12.44 | 12.50 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 18.29 | 18.29 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 24.63 | 24.65 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 30.98 | 31.07 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 36.69 | 36.90 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 5.60 | 7.07 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 10.52 | 11.33 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 14.82 | 15.19 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 18.48 | 18.61 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 8.82 | 10.15 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 14.60 | 15.50 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 19.40 | 19.80 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 23.10 | 23.24 |
| MD | 16.00 | 16.37 | |||||||
| MAD | 16.00 | 16.37 | |||||||
| RMSD | 18.42 | 18.67 | |||||||