Density functional: BHLYP
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 | 1.99 | 1.99 | 2.13 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 3.87 | 3.87 | 4.01 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 5.97 | 5.98 | 6.11 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 8.13 | 8.17 | 8.27 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 12.15 | 12.16 | 12.19 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 15.36 | 15.37 | 15.39 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 18.83 | 18.90 | 18.86 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 22.13 | 22.29 | 22.16 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 0.01 | 1.19 | 1.14 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 2.19 | 2.97 | 2.97 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 4.22 | 4.69 | 4.67 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 6.16 | 6.41 | 6.40 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | -0.06 | 0.96 | 0.63 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 2.19 | 2.94 | 2.74 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 4.49 | 4.94 | 4.85 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 6.50 | 6.74 | 6.70 |
| MD | 7.13 | 7.47 | 7.45 | |||||||
| MAD | 7.14 | 7.47 | 7.45 | |||||||
| RMSD | 9.61 | 9.72 | 9.71 | |||||||