Density functional: rPW86PBE
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 | -1.15 | -1.09 | -0.82 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -3.08 | -2.99 | -2.57 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -2.97 | -2.84 | -2.40 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -4.61 | -4.56 | -4.13 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -15.34 | -15.47 | -14.94 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -11.47 | -11.76 | -11.25 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -20.13 | -20.53 | -20.02 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -15.52 | -15.85 | -15.13 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -12.92 | -13.64 | -12.98 |
| MD | -9.69 | -9.86 | -9.36 | |||||
| MAD | 9.69 | 9.86 | 9.36 | |||||
| RMSD | 11.65 | 11.91 | 11.44 | |||||