Density functional: PBEh1PBE
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 | 3.18 | 3.18 | 3.23 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 5.93 | 5.93 | 5.98 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 8.88 | 8.89 | 8.93 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 11.93 | 11.96 | 11.98 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 13.06 | 13.07 | 13.07 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 19.01 | 19.02 | 19.02 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 25.26 | 25.31 | 25.27 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 31.08 | 31.20 | 31.09 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 5.61 | 6.49 | 6.18 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 9.34 | 9.94 | 9.81 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 13.23 | 13.63 | 13.57 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 16.85 | 17.07 | 17.06 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 8.50 | 9.24 | 8.82 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 13.36 | 13.93 | 13.65 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 18.03 | 18.40 | 18.27 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 21.86 | 22.07 | 22.02 |
| MD | 14.07 | 14.33 | 14.25 | |||||||
| MAD | 14.07 | 14.33 | 14.25 | |||||||
| RMSD | 15.88 | 16.08 | 16.01 | |||||||