Density functional: MPWB1K
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 | -1.61 | -1.60 | -1.48 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -8.06 | -8.06 | -7.87 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | -4.72 | -4.72 | -4.19 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -5.23 | -5.23 | -5.20 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -6.30 | -6.23 | -6.09 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -9.36 | -9.35 | -9.26 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -5.93 | -5.92 | -5.78 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -22.01 | -22.01 | -21.69 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -8.55 | -8.54 | -7.36 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -9.18 | -9.14 | -8.96 |
| MD | -8.09 | -8.08 | -7.79 | |||||||
| MAD | 8.09 | 8.08 | 7.79 | |||||||
| RMSD | 9.60 | 9.59 | 9.33 | |||||||