Density functional: BLYP
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 | 68.6 | 4.21 | 4.21 | 4.47 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 67.2 | 8.30 | 8.30 | 8.56 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 61.5 | 12.84 | 12.86 | 13.10 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 55.9 | 17.59 | 17.66 | 17.85 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 81.2 | 24.53 | 24.54 | 24.60 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 81.2 | 34.33 | 34.36 | 34.40 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 75.2 | 43.86 | 43.96 | 43.93 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 71.3 | 52.18 | 52.43 | 52.25 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 45.5 | 9.58 | 11.53 | 11.46 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 43.7 | 17.80 | 19.16 | 19.05 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 38.2 | 24.77 | 25.49 | 25.45 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 35.3 | 30.38 | 30.70 | 30.71 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 55.8 | 16.06 | 17.60 | 17.23 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 55.1 | 26.04 | 27.38 | 26.95 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 50.7 | 33.75 | 34.48 | 34.32 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 48.7 | 39.41 | 34.48 | 39.71 |
| MD | 24.73 | 25.27 | 25.25 | |||||||
| MAD | 24.73 | 25.27 | 25.25 | |||||||
| RMSD | 28.02 | 28.45 | 28.39 | |||||||