Density functional: BMK
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 | 1.94 | 1.94 | 2.03 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 4.27 | 4.27 | 4.35 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 6.72 | 6.74 | 6.81 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 9.19 | 9.26 | 9.28 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 9.88 | 9.89 | 9.90 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 14.56 | 14.59 | 14.58 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 19.18 | 19.28 | 19.20 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 23.52 | 23.75 | 23.54 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 3.15 | 4.78 | 4.02 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 6.46 | 7.36 | 7.14 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 9.49 | 9.90 | 9.93 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 12.12 | 12.28 | 12.37 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 5.06 | 6.53 | 5.56 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 8.95 | 9.94 | 9.38 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 12.26 | 12.71 | 12.59 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 14.95 | 15.11 | 15.16 |
| MD | 10.11 | 10.52 | 10.36 | |||||||
| MAD | 10.11 | 10.52 | 10.36 | |||||||
| RMSD | 11.59 | 11.88 | 11.77 | |||||||