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 | 22 | 22A | 22B | 1 | -1 | -1 | -34.43 | -1.70 | -1.81 | -2.75 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -1.01 | -1.47 | -2.41 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.24 | -0.48 | -1.49 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -0.69 | -1.09 | -3.16 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 0.80 | -0.56 | -3.80 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 3.33 | 1.38 | -2.08 |
| MD | 0.16 | -0.67 | -2.61 | |||||||
| MAD | 1.30 | 1.13 | 2.61 | |||||||
| RMSD | 1.64 | 1.23 | 2.72 | |||||||