Density functional: M08HX
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | bef | be | f | -1 | 1 | 1 | 138.7 | -1.25 | -1.25 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -2.58 | -2.58 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | -2.81 | -2.81 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -2.23 | -2.23 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 0.32 | 0.32 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -4.17 | -4.17 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -1.52 | -1.52 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -13.85 | -13.85 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -6.98 | -6.98 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -2.91 | -2.91 |
| MD | -3.80 | -3.80 | |||||||
| MAD | 3.86 | 3.86 | |||||||
| RMSD | 5.39 | 5.39 | |||||||