Density functional: B3P86
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 | 2.59 | 2.59 | 2.83 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 2.30 | 2.30 | 2.65 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 10.85 | 10.85 | 11.49 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -0.78 | -0.78 | -0.71 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -2.22 | -2.14 | -1.97 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -4.64 | -4.64 | -4.48 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -0.35 | -0.35 | -0.12 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -9.37 | -9.37 | -8.89 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -6.99 | -6.98 | -5.74 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -4.09 | -4.05 | -3.81 |
| MD | -1.27 | -1.26 | -0.88 | |||||||
| MAD | 4.42 | 4.40 | 4.27 | |||||||
| RMSD | 5.57 | 5.56 | 5.46 | |||||||