Density functional: XLYP
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 | 4.80 | 4.80 | 5.71 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 12.30 | 12.30 | 13.71 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 20.86 | 20.86 | 25.60 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -2.05 | -2.05 | -1.90 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 1.14 | 1.26 | 2.97 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | 0.59 | 0.60 | 1.36 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 5.09 | 5.10 | 6.30 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | 4.45 | 4.46 | 7.11 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -6.47 | -6.45 | 4.59 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | 1.60 | 1.66 | 3.46 |
| MD | 4.23 | 4.25 | 6.89 | |||||||
| MAD | 5.93 | 5.95 | 7.27 | |||||||
| RMSD | 8.40 | 8.40 | 10.07 | |||||||