Density functional: MPW1B95
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 | -1.24 | -1.30 | -1.52 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.72 | -0.98 | -1.09 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.28 | -0.13 | -0.21 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -3.43 | -3.67 | -4.05 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -1.55 | -2.34 | -2.84 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 1.07 | -0.05 | -0.57 |
| MD | -0.93 | -1.41 | -1.71 | |||||||
| MAD | 1.38 | 1.41 | 1.71 | |||||||
| RMSD | 1.70 | 1.90 | 2.17 | |||||||