Density functional: B97-1
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 | 1.36 | 1.30 | 1.77 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 0.73 | 0.65 | 1.37 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 1.33 | 1.28 | 2.03 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 1.33 | 1.22 | 1.95 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -5.15 | -5.56 | -4.57 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -0.80 | -1.39 | -0.36 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -6.30 | -7.08 | -5.97 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -2.68 | -3.39 | -2.02 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -0.04 | -1.25 | 0.21 |
| MD | -1.14 | -1.58 | -0.62 | |||||
| MAD | 2.19 | 2.57 | 2.25 | |||||
| RMSD | 2.98 | 3.35 | 2.86 | |||||