Density functional: mPWPW91
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 | 7.25 | 7.25 | 7.69 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 12.60 | 12.60 | 13.24 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 28.31 | 28.31 | 29.65 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -1.03 | -1.03 | -0.92 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 2.42 | 2.54 | 2.94 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -1.50 | -1.48 | -1.19 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 2.13 | 2.14 | 2.58 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | 5.14 | 5.15 | 6.08 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -1.62 | -1.60 | 1.10 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -0.03 | 0.03 | 0.53 |
| MD | 5.37 | 5.39 | 6.17 | |||||||
| MAD | 6.20 | 6.21 | 6.59 | |||||||
| RMSD | 10.27 | 10.28 | 10.81 | |||||||