Density functional: BMK
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 | 3.69 | 3.69 | 3.97 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 3.43 | 3.43 | 3.85 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | -2.65 | -2.65 | -1.48 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -3.87 | -3.87 | -3.82 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -1.11 | -0.97 | -0.65 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -2.78 | -2.76 | -2.56 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 1.62 | 1.63 | 1.95 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -15.73 | -15.72 | -15.01 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -6.48 | -6.47 | -3.87 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -2.99 | -2.92 | -2.51 |
| MD | -2.69 | -2.66 | -2.01 | |||||||
| MAD | 4.43 | 4.41 | 3.97 | |||||||
| RMSD | 5.98 | 5.97 | 5.52 | |||||||