Density functional: PBE0
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 | 1.85 | 1.85 | 2.05 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -0.99 | -0.98 | -0.70 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 6.00 | 6.00 | 6.49 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -5.39 | -5.39 | -5.33 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -5.08 | -5.02 | -4.89 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -8.17 | -8.17 | -8.05 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -3.33 | -3.33 | -3.15 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -13.30 | -13.29 | -12.93 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -7.22 | -7.22 | -6.28 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -6.99 | -6.96 | -6.78 |
| MD | -4.26 | -4.25 | -3.96 | |||||||
| MAD | 5.83 | 5.82 | 5.66 | |||||||
| RMSD | 6.72 | 6.71 | 6.53 | |||||||