Density functional: PW91P86
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 1 | 2 | -1 | 1 | 37.40 | -1.20 | -1.22 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -3.21 | -3.25 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -3.13 | -3.15 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -4.70 | -4.74 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -16.12 | -16.31 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -12.45 | -12.71 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -21.63 | -21.99 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -16.46 | -16.79 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -14.29 | -14.87 |
| MD | -10.35 | -10.56 | |||||
| MAD | 10.35 | 10.56 | |||||
| RMSD | 12.48 | 12.73 | |||||