Density functional: DSD-BLYP
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 | 1 | 2 | -1 | 1 | 37.40 | -1.22 | -1.23 | -0.99 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -3.06 | -3.07 | -2.70 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -0.45 | -0.45 | -0.06 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -1.02 | -1.05 | -0.67 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -15.42 | -15.55 | -15.08 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -9.03 | -9.22 | -8.76 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -19.84 | -20.08 | -19.62 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -12.86 | -13.07 | -12.46 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -8.49 | -8.87 | -8.30 |
| MD | -7.93 | -8.07 | -7.63 | |||||
| MAD | 7.93 | 8.07 | 7.63 | |||||
| RMSD | 10.34 | 10.50 | 10.12 | |||||