Density functional: TPSS1KCIS
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 | -1.56 | 0.14 | 0.01 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -2.50 | 0.07 | -0.07 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -3.71 | 0.03 | -0.14 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -4.92 | 0.02 | -0.27 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -6.13 | 0.00 | -0.28 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -7.55 | 0.04 | -0.55 |
| MD | -4.40 | 0.05 | -0.22 | |||||
| MAD | 4.40 | 0.05 | 0.22 | |||||
| RMSD | 4.85 | 0.07 | 0.28 | |||||