Density functional: B1B95
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 | -1.97 | -0.34 | -0.50 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -2.76 | -0.28 | -0.46 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -3.54 | 0.08 | -0.14 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -4.70 | 0.10 | -0.26 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -5.17 | 0.79 | 0.41 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -6.04 | 1.33 | 0.62 |
| MD | -4.03 | 0.28 | -0.05 | |||||
| MAD | 4.03 | 0.49 | 0.40 | |||||
| RMSD | 4.27 | 0.66 | 0.43 | |||||