Density functional: B1LYP
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 | 0.03 | 0.04 | 0.52 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -1.51 | -1.51 | -0.78 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 0.57 | 0.57 | 2.55 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -6.00 | -6.00 | -5.91 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -5.78 | -5.65 | -5.00 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -6.14 | -6.13 | -5.76 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -0.85 | -0.84 | -0.28 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -14.18 | -14.18 | -12.95 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -12.12 | -12.10 | -7.75 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -5.68 | -5.62 | -4.87 |
| MD | -5.16 | -5.14 | -4.02 | |||||||
| MAD | 5.29 | 5.26 | 4.64 | |||||||
| RMSD | 7.00 | 6.98 | 5.93 | |||||||