Density functional: OLYP
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 | 5.82 | 5.83 | 6.94 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 9.54 | 9.60 | 10.66 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 13.74 | 14.00 | 14.83 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 18.24 | 18.94 | 19.24 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 24.42 | 24.48 | 24.76 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 34.43 | 34.77 | 34.76 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 44.69 | 45.45 | 45.01 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 53.76 | 54.40 | 54.03 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 7.15 | 10.96 | 11.54 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 15.43 | 17.37 | 17.56 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 23.29 | 24.08 | 24.18 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 29.54 | 29.82 | 29.92 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 13.11 | 16.72 | 16.44 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 23.90 | 25.91 | 25.78 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 32.86 | 33.70 | 33.72 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 39.12 | 39.44 | 39.49 |
| MD | 24.31 | 25.34 | 25.55 | |||||||
| MAD | 24.31 | 25.34 | 25.55 | |||||||
| RMSD | 27.81 | 28.56 | 28.58 | |||||||