Density functional: PW91
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | bef | be | f | -1 | 1 | 1 | 138.7 | 9.04 | 9.15 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 15.14 | 15.29 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 29.16 | 29.37 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | 0.15 | 0.19 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 3.76 | 3.84 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | 0.49 | 0.56 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 4.04 | 4.13 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | 7.32 | 7.49 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -0.07 | 0.31 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | 1.62 | 1.71 |
| MD | 7.06 | 7.20 | |||||||
| MAD | 7.08 | 7.20 | |||||||
| RMSD | 11.17 | 11.28 | |||||||