Density functional: BP86
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 | 6.00 | 6.00 | 6.37 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 11.77 | 11.77 | 12.31 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 25.88 | 25.88 | 26.95 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | 1.86 | 1.86 | 1.95 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 1.90 | 2.01 | 2.31 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -1.16 | -1.15 | -0.91 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 2.50 | 2.51 | 2.87 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | 4.13 | 4.13 | 4.90 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -3.07 | -3.06 | -0.94 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -0.66 | -0.60 | -0.20 |
| MD | 4.91 | 4.93 | 5.56 | |||||||
| MAD | 5.89 | 5.90 | 5.97 | |||||||
| RMSD | 9.41 | 9.41 | 9.81 | |||||||