Density functional: B2PLYP
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 | 1.86 | 1.86 | 1.94 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 3.63 | 3.63 | 3.71 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 5.60 | 5.61 | 5.69 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 7.60 | 7.63 | 7.68 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 10.92 | 10.92 | 10.94 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 14.33 | 14.34 | 14.35 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 17.96 | 18.01 | 17.98 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 21.39 | 21.50 | 21.41 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 3.39 | 4.19 | 4.06 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 6.46 | 6.96 | 6.95 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 9.29 | 9.59 | 9.59 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 11.87 | 12.02 | 12.03 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 5.75 | 6.46 | 6.16 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 9.55 | 10.06 | 9.89 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 12.93 | 13.21 | 13.16 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 15.65 | 15.80 | 15.79 |
| MD | 9.89 | 10.11 | 10.08 | |||||||
| MAD | 9.89 | 10.11 | 10.08 | |||||||
| RMSD | 11.26 | 11.42 | 11.39 | |||||||