Density functional: mPW1PW91
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 | 3.53 | 3.53 | 3.67 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.16 | 6.16 | 6.30 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.07 | 9.08 | 9.20 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 12.09 | 12.14 | 12.23 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 13.45 | 13.46 | 13.48 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 19.32 | 19.34 | 19.35 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 25.65 | 25.72 | 25.68 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 31.61 | 31.78 | 31.64 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 4.90 | 6.19 | 6.04 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 8.72 | 9.61 | 9.55 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 12.79 | 13.33 | 13.29 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 16.57 | 16.84 | 16.84 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 7.71 | 8.78 | 8.39 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 12.73 | 13.57 | 13.29 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 17.65 | 18.17 | 18.04 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 21.65 | 21.92 | 21.88 |
| MD | 13.98 | 14.35 | 14.31 | |||||||
| MAD | 13.98 | 14.35 | 14.31 | |||||||
| RMSD | 15.87 | 16.14 | 16.09 | |||||||