Density functional: PW91
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 22 | 22A | 22B | 1 | -1 | -1 | -34.43 | -1.24 | -1.44 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.97 | -1.18 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | -0.26 | -0.50 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -1.54 | -1.68 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -0.21 | -0.55 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 1.71 | 1.42 |
| MD | -0.42 | -0.66 | |||||||
| MAD | 0.99 | 1.13 | |||||||
| RMSD | 1.15 | 1.22 | |||||||