Density functional: mPWLYP
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 | 6.83 | 6.83 | 7.07 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 14.87 | 14.87 | 15.21 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 23.18 | 23.18 | 23.74 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -0.46 | -0.46 | -0.39 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 2.71 | 2.78 | 2.92 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | 2.34 | 2.34 | 2.49 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 6.49 | 6.50 | 6.71 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | 6.52 | 6.52 | 6.95 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -4.71 | -4.70 | -3.66 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | 2.95 | 2.99 | 3.20 |
| MD | 6.07 | 6.09 | 6.42 | |||||||
| MAD | 7.11 | 7.12 | 7.23 | |||||||
| RMSD | 9.66 | 9.67 | 9.88 | |||||||