Density functional: mPW1LYP
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 22 | 22A | 22B | 1 | -1 | -1 | -34.43 | -2.64 | -2.74 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -1.93 | -2.39 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | -0.56 | -1.28 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -1.90 | -2.34 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -0.40 | -1.79 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 2.26 | 0.28 |
| MD | -0.86 | -1.71 | |||||||
| MAD | 1.61 | 1.80 | |||||||
| RMSD | 1.82 | 1.98 | |||||||