Density functional: BMK
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 | -2.15 | -0.45 | -0.68 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -2.90 | -0.34 | -0.56 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -3.54 | 0.17 | -0.08 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -4.21 | 0.69 | 0.30 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -4.97 | 1.11 | 0.72 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -5.42 | 2.12 | 1.37 |
| MD | -3.86 | 0.55 | 0.18 | |||||
| MAD | 3.86 | 0.81 | 0.62 | |||||
| RMSD | 4.03 | 1.05 | 0.74 | |||||