Density functional: PBE
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 | -1.98 | -1.92 | -1.67 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -4.13 | -4.02 | -3.63 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -3.86 | -3.72 | -3.32 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -5.43 | -5.36 | -4.96 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -16.67 | -16.76 | -16.27 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -13.22 | -13.45 | -12.97 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -22.39 | -22.71 | -22.23 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -16.91 | -17.16 | -16.49 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -14.98 | -15.58 | -14.96 |
| MD | -11.06 | -11.19 | -10.72 | |||||
| MAD | 11.06 | 11.19 | 10.72 | |||||
| RMSD | 13.04 | 13.24 | 12.80 | |||||