Density functional: mPWPW91
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 | 4.58 | 4.58 | 4.76 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 8.32 | 8.33 | 8.51 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 12.48 | 12.50 | 12.66 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 16.85 | 16.91 | 17.03 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 19.91 | 19.91 | 19.95 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 29.19 | 29.21 | 29.23 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 38.61 | 38.71 | 38.65 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 47.08 | 47.29 | 47.12 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 10.28 | 11.83 | 11.71 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 17.19 | 18.17 | 18.17 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 23.76 | 24.32 | 24.31 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 29.34 | 29.61 | 29.61 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 16.50 | 17.86 | 17.38 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 25.45 | 26.43 | 26.15 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 33.05 | 33.60 | 33.50 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 38.79 | 39.07 | 39.04 |
| MD | 23.21 | 23.64 | 23.61 | |||||||
| MAD | 23.21 | 23.64 | 23.61 | |||||||
| RMSD | 26.02 | 26.37 | 26.31 | |||||||