Density functional: X3LYP
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 | 1.76 | 1.82 | 2.26 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 1.71 | 1.81 | 2.48 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 2.08 | 2.22 | 2.92 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 2.14 | 2.19 | 2.87 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -3.53 | -3.72 | -2.89 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 1.09 | 0.72 | 1.52 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -3.73 | -4.23 | -3.46 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -0.69 | -1.09 | 0.00 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 2.81 | 1.92 | 2.91 |
| MD | 0.40 | 0.18 | 0.96 | |||||
| MAD | 2.17 | 2.19 | 2.37 | |||||
| RMSD | 2.38 | 2.44 | 2.56 | |||||