Density functional: B1LYP
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 | 2.09 | 2.07 | 2.70 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 2.29 | 2.27 | 3.22 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 2.74 | 2.77 | 3.76 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 2.98 | 2.91 | 3.87 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -1.81 | -2.22 | -1.02 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 2.89 | 2.26 | 3.43 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -1.27 | -2.11 | -0.94 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 1.43 | 0.68 | 2.28 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 5.10 | 3.76 | 5.23 |
| MD | 1.82 | 1.38 | 2.50 | |||||
| MAD | 2.51 | 2.34 | 2.94 | |||||
| RMSD | 2.73 | 2.46 | 3.21 | |||||