Density functional: B98
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 | -0.51 | -0.51 | -0.08 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 1.91 | 1.91 | 2.59 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 8.66 | 8.66 | 11.08 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -3.31 | -3.31 | -3.24 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 0.58 | 0.70 | 1.53 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -3.97 | -3.96 | -3.59 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -0.09 | -0.08 | 0.50 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -9.12 | -9.12 | -7.81 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -5.15 | -5.14 | 0.71 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -1.95 | -1.89 | -1.01 |
| MD | -1.29 | -1.27 | 0.07 | |||||||
| MAD | 3.52 | 3.53 | 3.21 | |||||||
| RMSD | 4.68 | 4.68 | 4.67 | |||||||