Density functional: rPW86PBE
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 | 6.48 | 6.48 | 6.71 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 13.07 | 13.07 | 13.40 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 23.10 | 23.10 | 23.63 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -4.75 | -4.75 | -4.68 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 1.36 | 1.42 | 1.57 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -0.92 | -0.92 | -0.78 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 4.78 | 4.78 | 4.98 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | 4.76 | 4.76 | 5.17 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -5.15 | -5.15 | -4.16 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | 1.29 | 1.32 | 1.52 |
| MD | 4.40 | 4.41 | 4.74 | |||||||
| MAD | 6.57 | 6.57 | 6.66 | |||||||
| RMSD | 9.19 | 9.20 | 9.38 | |||||||