Density functional: HCTH
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 | -0.84 | 1.26 | 1.15 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -1.82 | 1.30 | 1.22 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -3.00 | 1.49 | 1.43 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -4.28 | 1.63 | 1.50 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -5.58 | 1.71 | 1.65 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -7.50 | 1.53 | 1.29 |
| MD | -3.84 | 1.49 | 1.38 | |||||
| MAD | 3.84 | 1.49 | 1.38 | |||||
| RMSD | 4.45 | 1.50 | 1.39 | |||||