Density functional: PW91P86
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 | 9.22 | 9.22 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 16.73 | 16.73 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 29.13 | 29.14 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | 3.92 | 3.92 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 5.11 | 5.17 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | 3.00 | 3.00 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 6.60 | 6.61 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | 8.52 | 8.52 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | 0.15 | 0.16 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | 3.89 | 3.91 |
| MD | 8.63 | 8.64 | |||||||
| MAD | 8.63 | 8.64 | |||||||
| RMSD | 11.81 | 11.82 | |||||||