Density functional: mPWLYP
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 | 3.82 | 3.82 | 3.95 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 7.94 | 7.94 | 8.07 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 12.49 | 12.50 | 12.62 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 17.24 | 17.28 | 17.37 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 24.65 | 24.65 | 24.68 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 34.34 | 34.36 | 34.38 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 43.73 | 43.79 | 43.77 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 51.91 | 52.04 | 51.95 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 10.93 | 12.01 | 11.96 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 18.87 | 19.68 | 19.63 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 25.60 | 26.11 | 26.08 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 31.03 | 31.28 | 31.28 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 17.53 | 18.38 | 18.14 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 27.18 | 27.92 | 27.69 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 34.60 | 35.09 | 34.97 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 40.03 | 40.28 | 40.25 |
| MD | 25.12 | 25.45 | 25.42 | |||||||
| MAD | 25.12 | 25.45 | 25.42 | |||||||
| RMSD | 28.36 | 28.62 | 28.58 | |||||||