Density functional: O3LYP
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 | 0.93 | 0.91 | 1.46 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 0.17 | 0.14 | 0.99 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 0.31 | 0.33 | 1.21 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 0.08 | 0.01 | 0.87 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -8.95 | -9.34 | -8.27 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -4.82 | -5.40 | -4.36 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -11.73 | -12.49 | -11.45 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -6.86 | -7.55 | -6.13 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -4.11 | -5.33 | -4.03 |
| MD | -3.89 | -4.30 | -3.30 | |||||
| MAD | 4.22 | 4.61 | 4.31 | |||||
| RMSD | 5.83 | 6.31 | 5.55 | |||||