Density functional: MPWB1K
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 | -0.99 | -0.02 | -0.11 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -1.53 | -0.02 | -0.09 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -1.90 | 0.30 | 0.24 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -2.69 | 0.25 | 0.13 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -2.77 | 0.90 | 0.79 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -3.25 | 1.28 | 1.01 |
| MD | -2.19 | 0.45 | 0.33 | |||||
| MAD | 2.19 | 0.46 | 0.39 | |||||
| RMSD | 2.32 | 0.66 | 0.54 | |||||