Density functional: BP86
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 | -1.87 | -1.81 | -1.35 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -3.96 | -3.86 | -3.16 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -3.69 | -3.53 | -2.79 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -5.31 | -5.28 | -4.56 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -16.25 | -16.57 | -15.66 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -12.66 | -13.25 | -12.34 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -21.74 | -22.54 | -21.62 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -16.42 | -17.08 | -15.85 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -14.27 | -15.64 | -14.46 |
| MD | -10.69 | -11.06 | -10.20 | |||||
| MAD | 10.69 | 11.06 | 10.20 | |||||
| RMSD | 12.61 | 13.14 | 12.32 | |||||