Density functional: mPWLYP
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 | -1.85 | -1.91 | -2.31 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -1.48 | -1.75 | -2.00 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | -0.22 | -0.64 | -0.80 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -0.06 | -0.23 | -0.57 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 0.72 | -0.06 | -0.32 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 3.28 | 2.18 | 2.26 |
| MD | 0.07 | -0.40 | -0.62 | |||||||
| MAD | 1.27 | 1.13 | 1.38 | |||||||
| RMSD | 1.68 | 1.41 | 1.61 | |||||||