Density functional: OLYP
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 | -0.00 | 0.01 | 1.53 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 3.46 | 3.48 | 5.57 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 22.27 | 22.30 | 24.93 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | 0.52 | 0.53 | 1.09 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -1.23 | -0.56 | -0.24 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -4.67 | -4.58 | -3.80 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -3.54 | -3.47 | -2.35 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -1.44 | -1.41 | 0.86 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -6.07 | -5.98 | -1.52 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -4.31 | -3.93 | -3.12 |
| MD | 0.50 | 0.64 | 2.30 | |||||||
| MAD | 4.75 | 4.62 | 4.50 | |||||||
| RMSD | 7.76 | 7.72 | 8.30 | |||||||