Density functional: MPW1KCIS
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 | 4.03 | 4.03 | 4.70 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 7.08 | 7.08 | 8.12 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 14.62 | 14.62 | 18.15 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -0.37 | -0.37 | -0.26 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -1.88 | -1.74 | -0.52 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -3.31 | -3.30 | -2.74 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 1.09 | 1.10 | 1.99 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -3.94 | -3.94 | -1.98 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -5.03 | -5.02 | 3.24 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -2.93 | -2.85 | -1.55 |
| MD | 0.93 | 0.96 | 2.91 | |||||||
| MAD | 4.43 | 4.41 | 4.32 | |||||||
| RMSD | 5.88 | 5.87 | 6.68 | |||||||