Density functional: mPW1PW91
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 | 1.59 | 1.59 | 1.91 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -1.85 | -1.84 | -1.37 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 7.02 | 7.02 | 8.01 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -5.85 | -5.85 | -5.77 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -4.82 | -4.73 | -4.44 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -8.28 | -8.27 | -8.05 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -3.53 | -3.53 | -3.20 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -13.90 | -13.90 | -13.22 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -7.71 | -7.71 | -5.72 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -6.67 | -6.62 | -6.26 |
| MD | -4.40 | -4.38 | -3.81 | |||||||
| MAD | 6.12 | 6.11 | 5.79 | |||||||
| RMSD | 7.01 | 6.99 | 6.66 | |||||||