Density functional: rPW86PBE
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 | -0.30 | -0.36 | -0.74 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.22 | -0.44 | -0.70 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.37 | 0.02 | -0.17 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | 1.15 | 1.02 | 0.68 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 1.60 | 0.95 | 0.66 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 3.11 | 2.20 | 2.21 |
| MD | 0.95 | 0.57 | 0.32 | |||||||
| MAD | 1.13 | 0.83 | 0.86 | |||||||
| RMSD | 1.52 | 1.09 | 1.07 | |||||||