Density functional: B97-1
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 | -0.94 | -1.03 | -1.66 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.58 | -0.96 | -1.59 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.05 | -0.56 | -1.21 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -1.16 | -1.53 | -3.16 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 0.23 | -0.94 | -3.37 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 1.96 | 0.30 | -2.05 |
| MD | -0.07 | -0.78 | -2.17 | |||||||
| MAD | 0.82 | 0.88 | 2.17 | |||||||
| RMSD | 1.04 | 0.97 | 2.32 | |||||||