Density functional: PW1PW
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | bef | be | f | -1 | 1 | 1 | 138.7 | 2.90 | 2.90 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 0.12 | 0.12 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 8.04 | 8.04 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -4.90 | -4.90 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -3.70 | -3.62 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -6.76 | -6.75 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -2.08 | -2.07 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -12.19 | -12.19 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -6.50 | -6.49 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -5.31 | -5.27 |
| MD | -3.04 | -3.02 | |||||||
| MAD | 5.25 | 5.24 | |||||||
| RMSD | 6.16 | 6.15 | |||||||