Density functional: PWPB95
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 | -0.58 | -0.58 | -0.50 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 0.61 | 0.61 | 0.74 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 3.10 | 3.10 | 3.54 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -2.76 | -2.76 | -2.74 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -2.63 | -2.59 | -2.46 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -5.07 | -5.07 | -5.00 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -2.30 | -2.29 | -2.18 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -4.73 | -4.73 | -4.48 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -5.52 | -5.52 | -4.50 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -5.33 | -5.31 | -5.16 |
| MD | -2.52 | -2.51 | -2.27 | |||||||
| MAD | 3.26 | 3.26 | 3.13 | |||||||
| RMSD | 3.70 | 3.70 | 3.52 | |||||||