Density functional: M11
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | bef | be | f | -1 | 1 | 1 | 138.7 | 2.47 | 2.49 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -0.75 | -0.72 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 11.69 | 11.83 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | 0.95 | 0.96 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 8.81 | 8.86 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -0.39 | -0.37 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -0.22 | -0.19 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -9.83 | -9.76 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -6.71 | -6.36 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | 1.38 | 1.43 |
| MD | 0.74 | 0.82 | |||||||
| MAD | 4.32 | 4.30 | |||||||
| RMSD | 6.05 | 6.03 | |||||||