Density functional: MPW1KCIS
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 | -0.44 | -0.57 | -1.91 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.07 | -0.60 | -2.05 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.64 | -0.21 | -1.73 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -0.34 | -0.85 | -4.32 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 1.14 | -0.49 | -5.53 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 3.10 | 0.78 | -3.79 |
| MD | 0.67 | -0.32 | -3.22 | |||||||
| MAD | 0.96 | 0.58 | 3.22 | |||||||
| RMSD | 1.39 | 0.62 | 3.52 | |||||||