Density functional: M062X
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 | 1.19 | 1.19 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 0.75 | 0.75 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | -7.73 | -7.73 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -3.04 | -3.04 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -1.22 | -1.22 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -2.82 | -2.82 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 1.77 | 1.77 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -17.69 | -17.69 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -9.58 | -9.58 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -2.07 | -2.07 |
| MD | -4.04 | -4.04 | |||||||
| MAD | 4.79 | 4.79 | |||||||
| RMSD | 7.02 | 7.02 | |||||||