Density functional: B1B95
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 | 3.17 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.01 | 6.01 | 6.12 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.29 | 9.30 | 9.39 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 12.69 | 12.74 | 12.79 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 15.59 | 15.60 | 15.62 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 22.54 | 22.57 | 22.57 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 29.56 | 29.65 | 29.58 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 35.88 | 36.08 | 35.90 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 6.24 | 7.65 | 7.21 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 10.92 | 11.73 | 11.64 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 15.52 | 15.93 | 15.96 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 19.62 | 19.82 | 19.86 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 9.24 | 10.51 | 9.81 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 14.96 | 15.83 | 15.44 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 20.41 | 20.82 | 20.75 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 24.63 | 24.82 | 24.84 |
| MD | 16.01 | 16.38 | 16.29 | |||||||
| MAD | 16.01 | 16.38 | 16.29 | |||||||
| RMSD | 18.24 | 18.51 | 18.43 | |||||||