Density functional: B3PW91
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 | 2.49 | 2.49 | 2.90 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 1.07 | 1.08 | 1.67 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 11.31 | 11.31 | 12.38 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -3.77 | -3.77 | -3.66 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -3.16 | -3.04 | -2.74 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -6.59 | -6.58 | -6.32 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -2.36 | -2.35 | -1.96 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -10.27 | -10.26 | -9.47 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -7.09 | -7.08 | -5.02 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -5.63 | -5.58 | -5.17 |
| MD | -2.40 | -2.38 | -1.74 | |||||||
| MAD | 5.37 | 5.35 | 5.13 | |||||||
| RMSD | 6.29 | 6.28 | 6.09 | |||||||