Density functional: mPW1LYP
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 | 1.20 | 1.20 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 0.20 | 0.20 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 1.58 | 1.58 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -5.30 | -5.30 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -4.70 | -4.58 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -4.64 | -4.63 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 0.64 | 0.65 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -12.70 | -12.69 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -11.09 | -11.08 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -4.21 | -4.15 |
| MD | -3.90 | -3.88 | |||||||
| MAD | 4.63 | 4.61 | |||||||
| RMSD | 6.15 | 6.13 | |||||||