Density functional: PW6B95
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 | 1.32 | 1.32 | 1.43 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 0.52 | 0.52 | 0.68 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 5.97 | 5.97 | 6.37 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -3.08 | -3.08 | -3.06 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -2.11 | -2.06 | -1.96 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -4.78 | -4.77 | -4.70 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -1.33 | -1.32 | -1.20 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -10.87 | -10.87 | -10.61 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -5.97 | -5.96 | -5.12 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -4.68 | -4.66 | -4.52 |
| MD | -2.50 | -2.49 | -2.27 | |||||||
| MAD | 4.06 | 4.05 | 3.96 | |||||||
| RMSD | 5.02 | 5.01 | 4.89 | |||||||