Density functional: B97-2
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 | 1.81 | 1.76 | 2.93 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 1.41 | 1.33 | 3.12 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 2.03 | 2.00 | 3.85 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 2.25 | 2.15 | 3.98 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -4.19 | -4.67 | -2.29 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 0.21 | -0.47 | 1.94 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -4.95 | -5.89 | -3.37 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -0.89 | -1.72 | 1.55 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 1.91 | 0.44 | 3.74 |
| MD | -0.05 | -0.56 | 1.72 | |||||
| MAD | 2.18 | 2.27 | 2.97 | |||||
| RMSD | 2.60 | 2.85 | 3.09 | |||||