Density functional: HSE06
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 | bef | be | f | -1 | 1 | 1 | 138.7 | 1.96 | 1.97 | 2.11 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -1.00 | -1.00 | -0.79 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 5.62 | 5.62 | 6.05 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -5.85 | -5.85 | -5.81 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -4.99 | -4.97 | -4.82 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -7.86 | -7.86 | -7.76 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -3.00 | -3.00 | -2.85 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -12.94 | -12.94 | -12.64 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -7.21 | -7.21 | -6.34 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -6.73 | -6.72 | -6.55 |
| MD | -4.20 | -4.20 | -3.94 | |||||||
| MAD | 5.72 | 5.71 | 5.57 | |||||||
| RMSD | 6.56 | 6.56 | 6.40 | |||||||