Density functional: mPWPW91
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 | -0.16 | -0.26 | -1.03 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | 0.13 | -0.32 | -0.92 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.81 | 0.08 | -0.42 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | 0.03 | -0.37 | -1.45 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 1.32 | -0.05 | -1.40 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 3.28 | 1.33 | 0.36 |
| MD | 0.90 | 0.07 | -0.81 | |||||||
| MAD | 0.95 | 0.40 | 0.93 | |||||||
| RMSD | 1.48 | 0.59 | 1.02 | |||||||