Density functional: X3LYP
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 | 2.93 | 2.93 | 3.07 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.06 | 6.07 | 6.20 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.49 | 9.50 | 9.62 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 13.01 | 13.06 | 13.14 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 19.35 | 19.35 | 19.38 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 26.07 | 26.09 | 26.10 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 32.80 | 32.88 | 32.82 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 38.84 | 39.04 | 38.87 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 6.25 | 7.70 | 7.41 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 11.41 | 12.38 | 12.24 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 16.01 | 16.53 | 16.50 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 19.93 | 20.16 | 20.18 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 9.86 | 10.96 | 10.55 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 15.99 | 16.92 | 16.56 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 21.14 | 21.65 | 21.53 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 25.13 | 25.36 | 25.35 |
| MD | 17.14 | 17.54 | 17.47 | |||||||
| MAD | 17.14 | 17.54 | 17.47 | |||||||
| RMSD | 19.68 | 19.96 | 19.90 | |||||||