Density functional: PKZB
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 | -8.84 | -8.48 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -5.26 | -4.79 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 15.96 | 16.68 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -3.77 | -3.65 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -5.44 | -1.54 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -11.56 | -9.56 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -7.18 | -5.41 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -4.81 | -3.91 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -4.35 | -2.12 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -6.56 | -1.65 |
| MD | -4.18 | -2.44 | |||||||
| MAD | 7.37 | 5.78 | |||||||
| RMSD | 8.21 | 7.29 | |||||||