Density functional: OLYP
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 | -0.99 | -0.85 | 0.62 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -3.00 | -2.77 | -0.53 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -2.95 | -2.63 | -0.33 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -4.26 | -4.10 | -1.77 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -15.78 | -16.04 | -13.10 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -12.12 | -12.77 | -9.74 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -20.87 | -21.95 | -18.79 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -15.55 | -16.35 | -12.19 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -13.21 | -15.08 | -10.86 |
| MD | -9.86 | -10.28 | -7.41 | |||||
| MAD | 9.86 | 10.28 | 7.55 | |||||
| RMSD | 11.95 | 12.60 | 9.94 | |||||