Density functional: O3LYP
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 | 8.49 | 8.49 | 8.90 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 11.00 | 11.00 | 11.63 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 23.72 | 23.73 | 25.82 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | 5.41 | 5.41 | 5.48 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 3.47 | 3.59 | 4.31 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | 1.27 | 1.28 | 1.61 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 2.17 | 2.18 | 2.71 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | 0.25 | 0.25 | 1.43 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -1.92 | -1.91 | 3.04 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -0.93 | -0.87 | -0.09 |
| MD | 5.29 | 5.32 | 6.48 | |||||||
| MAD | 5.86 | 5.87 | 6.50 | |||||||
| RMSD | 8.99 | 9.00 | 9.75 | |||||||