Density functional: B1LYP
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 | 3.06 | 3.06 | 3.21 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.01 | 6.01 | 6.16 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.29 | 9.30 | 9.44 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 12.69 | 12.74 | 12.84 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 18.18 | 18.18 | 18.21 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 24.59 | 24.62 | 24.62 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 31.04 | 31.14 | 31.08 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 36.86 | 37.07 | 36.89 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 4.58 | 6.14 | 5.96 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 9.71 | 10.69 | 10.69 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 14.18 | 14.74 | 14.75 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 17.97 | 18.25 | 18.26 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 7.71 | 9.07 | 8.54 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 13.74 | 14.72 | 14.41 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 18.74 | 19.29 | 19.19 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 22.61 | 22.88 | 22.86 |
| MD | 15.68 | 16.12 | 16.07 | |||||||
| MAD | 15.68 | 16.12 | 16.07 | |||||||
| RMSD | 18.20 | 18.49 | 18.44 | |||||||