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 | 22 | 22A | 22B | 1 | -1 | -1 | -34.43 | 0.04 | -0.78 | -2.37 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | 0.60 | -1.23 | -1.65 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 2.13 | -0.04 | -0.05 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -0.17 | -0.42 | -0.77 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 2.03 | -1.21 | 0.34 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 6.01 | 2.04 | 5.88 |
| MD | 1.77 | -0.27 | 0.23 | |||||||
| MAD | 1.83 | 0.95 | 1.84 | |||||||
| RMSD | 2.74 | 1.15 | 2.70 | |||||||