Density functional: B3LYP
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 | 2.24 | 2.24 | 2.66 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 2.80 | 2.80 | 3.41 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 6.39 | 6.39 | 7.51 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -3.31 | -3.31 | -3.20 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -3.16 | -3.05 | -2.73 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -3.68 | -3.67 | -3.40 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 1.02 | 1.03 | 1.43 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -9.29 | -9.29 | -8.46 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -9.85 | -9.84 | -7.69 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -3.94 | -3.89 | -3.46 |
| MD | -2.08 | -2.06 | -1.39 | |||||||
| MAD | 4.57 | 4.55 | 4.39 | |||||||
| RMSD | 5.37 | 5.35 | 4.99 | |||||||