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 | AM2 | AD2 | 2 | -1 | 1.34 | -1.09 | -0.03 | -0.19 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -1.66 | -0.01 | -0.19 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -2.09 | 0.33 | 0.10 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -2.93 | 0.29 | -0.04 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -3.07 | 0.94 | 0.57 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -3.65 | 1.30 | 0.70 |
| MD | -2.42 | 0.47 | 0.16 | |||||
| MAD | 2.42 | 0.48 | 0.30 | |||||
| RMSD | 2.57 | 0.68 | 0.39 | |||||