Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | bef | be | f | -1 | 1 | 1 | 138.7 | -4.05 | -3.35 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 4.41 | 5.37 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 20.66 | 21.91 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | 0.41 | 0.66 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 8.86 | 9.13 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | 0.29 | 0.67 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 0.46 | 0.99 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -1.22 | -0.15 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -7.44 | -5.28 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | 3.02 | 3.47 |
| MD | 2.54 | 3.34 | |||||||
| MAD | 5.08 | 5.10 | |||||||
| RMSD | 7.79 | 8.03 | |||||||