Density functional: τHCTH
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 | -1.74 | 0.54 | 0.18 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -2.85 | 0.61 | 0.10 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -4.29 | 0.73 | 0.03 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -5.79 | 0.78 | -0.18 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -7.27 | 0.90 | -0.23 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -9.17 | 0.80 | -0.71 |
| MD | -5.19 | 0.73 | -0.13 | |||||
| MAD | 5.19 | 0.73 | 0.24 | |||||
| RMSD | 5.78 | 0.74 | 0.32 | |||||