Density functional: M05
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | bef | be | f | -1 | 1 | 1 | 138.7 | -4.80 | -4.80 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -2.81 | -2.81 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 4.52 | 4.52 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -1.77 | -1.77 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 2.26 | 2.30 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -4.78 | -4.78 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -2.44 | -2.44 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -10.40 | -10.40 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -4.34 | -4.34 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -1.15 | -1.13 |
| MD | -2.57 | -2.57 | |||||||
| MAD | 3.93 | 3.93 | |||||||
| RMSD | 4.66 | 4.66 | |||||||