Density functional: MN12L
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 | -5.06 | -5.02 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -1.61 | -1.54 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | -0.78 | -0.53 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -2.59 | -2.58 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -14.90 | -14.79 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -20.49 | -20.45 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -15.69 | -15.63 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -13.28 | -13.14 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -1.01 | -0.36 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -2.00 | -1.90 |
| MD | -7.74 | -7.60 | |||||||
| MAD | 7.74 | 7.60 | |||||||
| RMSD | 10.51 | 10.45 | |||||||