Density functional: B2GPPLYP
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 | 1.37 | 1.37 | 1.41 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 2.67 | 2.67 | 2.72 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 4.12 | 4.13 | 4.17 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 5.55 | 5.57 | 5.59 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 7.73 | 7.73 | 7.74 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 9.78 | 9.79 | 9.79 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 12.14 | 12.18 | 12.15 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 14.51 | 14.59 | 14.52 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 1.98 | 2.56 | 2.41 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 3.89 | 4.23 | 4.21 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 5.79 | 5.98 | 5.99 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 7.70 | 7.80 | 7.81 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 3.43 | 3.95 | 3.68 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 5.82 | 6.17 | 6.03 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 8.22 | 8.40 | 8.37 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 10.29 | 10.38 | 10.38 |
| MD | 6.56 | 6.72 | 6.69 | |||||||
| MAD | 6.56 | 6.72 | 6.69 | |||||||
| RMSD | 7.50 | 7.61 | 7.58 | |||||||