Density functional: XLYP
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 | 4.16 | 4.16 | 4.40 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 8.19 | 8.20 | 8.43 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 12.72 | 12.75 | 12.96 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 17.48 | 17.60 | 17.71 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 24.50 | 24.51 | 24.55 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 34.37 | 34.42 | 34.42 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 43.95 | 44.14 | 44.00 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 52.29 | 52.64 | 52.33 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 9.56 | 11.77 | 11.53 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 17.97 | 19.25 | 19.19 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 24.96 | 25.58 | 25.58 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 30.53 | 30.79 | 30.82 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 16.06 | 17.95 | 17.31 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 26.25 | 27.52 | 27.16 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 33.96 | 34.58 | 34.49 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 39.54 | 39.81 | 39.81 |
| MD | 24.78 | 25.36 | 25.29 | |||||||
| MAD | 24.78 | 25.36 | 25.29 | |||||||
| RMSD | 28.10 | 28.54 | 28.45 | |||||||