Density functional: B97-2
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 | -2.53 | -2.53 | -1.53 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 0.12 | 0.12 | 1.69 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 10.57 | 10.57 | 16.56 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -3.61 | -3.61 | -3.46 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 1.65 | 1.81 | 3.90 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -4.99 | -4.98 | -4.11 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -2.19 | -2.18 | -0.79 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -9.89 | -9.89 | -6.75 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -5.31 | -5.29 | 9.00 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -2.36 | -2.28 | -0.08 |
| MD | -1.86 | -1.83 | 1.44 | |||||||
| MAD | 4.32 | 4.33 | 4.79 | |||||||
| RMSD | 5.43 | 5.43 | 6.71 | |||||||