Density functional: X3LYP
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 | 2.46 | 2.46 | 2.85 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 2.65 | 2.65 | 3.23 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 5.68 | 5.68 | 7.21 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -3.45 | -3.45 | -3.37 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -3.20 | -3.15 | -2.60 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -3.51 | -3.50 | -3.21 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 1.26 | 1.26 | 1.71 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -9.84 | -9.84 | -8.88 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -9.70 | -9.69 | -6.38 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -3.49 | -3.47 | -2.87 |
| MD | -2.12 | -2.11 | -1.23 | |||||||
| MAD | 4.52 | 4.52 | 4.23 | |||||||
| RMSD | 5.33 | 5.33 | 4.79 | |||||||