Density functional: DSD-PBEB95
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | 1 | 2 | -1 | 1 | 37.40 | -0.72 | -0.52 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -1.77 | -1.46 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 0.44 | 0.77 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 0.09 | 0.38 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -9.97 | -9.69 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -5.33 | -5.12 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -13.07 | -12.91 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -8.23 | -7.90 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -4.23 | -4.10 |
| MD | -4.75 | -4.50 | |||||
| MAD | 4.87 | 4.76 | |||||
| RMSD | 6.57 | 6.40 | |||||