Density functional: X3LYP
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 | -2.00 | -2.07 | -2.84 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -1.38 | -1.61 | -2.47 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | -0.17 | -0.50 | -1.51 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -1.13 | -1.32 | -2.99 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 0.28 | -0.44 | -3.20 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 2.70 | 1.82 | -1.36 |
| MD | -0.28 | -0.69 | -2.39 | |||||||
| MAD | 1.28 | 1.29 | 2.39 | |||||||
| RMSD | 1.56 | 1.44 | 2.50 | |||||||