Density functional: ωB97X-V
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. | ωB97X-V | ||||
|---|---|---|---|---|---|---|---|---|
| 1 | bef | be | f | -1 | 1 | 1 | 138.7 | -0.27 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -1.17 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 7.17 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -3.67 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 1.05 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -4.17 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 0.33 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -12.61 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -8.59 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -1.70 |
| MD | -2.36 | |||||||
| MAD | 4.07 | |||||||
| RMSD | 5.66 | |||||||