Density functional: MPW1B95
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 | 1.02 | 1.02 | 1.14 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -1.19 | -1.19 | -1.00 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 5.08 | 5.09 | 5.57 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -2.84 | -2.84 | -2.81 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -3.06 | -2.98 | -2.86 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -6.16 | -6.15 | -6.06 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -3.22 | -3.22 | -3.08 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -12.84 | -12.84 | -12.53 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -5.78 | -5.77 | -4.72 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -6.18 | -6.15 | -5.99 |
| MD | -3.52 | -3.50 | -3.23 | |||||||
| MAD | 4.74 | 4.72 | 4.58 | |||||||
| RMSD | 5.75 | 5.74 | 5.57 | |||||||