Density functional: B3LYP
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 | -1.42 | -1.51 | -2.24 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.79 | -1.19 | -1.73 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.26 | -0.38 | -0.80 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -0.29 | -0.61 | -1.40 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 1.09 | -0.11 | -0.98 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 3.38 | 1.67 | 1.30 |
| MD | 0.37 | -0.35 | -0.97 | |||||||
| MAD | 1.21 | 0.91 | 1.41 | |||||||
| RMSD | 1.60 | 1.08 | 1.48 | |||||||