Density functional: B1P86
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 | 3.16 | 3.16 | 3.27 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.01 | 6.01 | 6.12 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.03 | 9.04 | 9.14 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 12.08 | 12.11 | 12.18 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 18.63 | 18.63 | 18.65 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 24.39 | 24.41 | 24.42 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 30.57 | 30.63 | 30.59 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 36.39 | 36.53 | 36.41 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 4.90 | 6.13 | 5.85 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 8.66 | 9.59 | 9.42 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 12.60 | 13.15 | 13.11 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 16.26 | 16.54 | 16.56 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 7.79 | 8.73 | 8.33 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 12.55 | 13.42 | 13.04 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 17.26 | 17.80 | 17.63 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 21.17 | 21.44 | 21.42 |
| MD | 15.09 | 15.46 | 15.38 | |||||||
| MAD | 15.09 | 15.46 | 15.38 | |||||||
| RMSD | 17.61 | 17.85 | 17.79 | |||||||