Density functional: τHCTHhyb
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 | -1.51 | 0.03 | -0.11 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -2.39 | 0.01 | -0.20 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -3.47 | 0.00 | -0.24 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -4.60 | 0.01 | -0.38 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -5.70 | 0.03 | -0.40 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -6.93 | 0.14 | -0.59 |
| MD | -4.10 | 0.03 | -0.32 | |||||
| MAD | 4.10 | 0.03 | 0.32 | |||||
| RMSD | 4.51 | 0.06 | 0.36 | |||||