Density functional: BPBE
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 | -1.14 | -1.08 | -0.49 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -3.13 | -3.02 | -2.11 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -3.05 | -2.87 | -1.92 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -4.50 | -4.48 | -3.55 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -15.91 | -16.32 | -15.15 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -12.27 | -13.02 | -11.85 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -21.28 | -22.29 | -21.12 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -15.96 | -16.79 | -15.22 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -13.72 | -15.42 | -13.92 |
| MD | -10.11 | -10.59 | -9.48 | |||||
| MAD | 10.11 | 10.59 | 9.48 | |||||
| RMSD | 12.20 | 12.87 | 11.84 | |||||