Density functional: B2GPPLYP
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 | -0.56 | -0.57 | -0.35 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -1.96 | -1.97 | -1.64 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 0.39 | 0.39 | 0.74 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 0.04 | 0.01 | 0.35 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -13.03 | -13.16 | -12.74 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -6.77 | -6.96 | -6.55 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -16.68 | -16.93 | -16.52 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -10.11 | -10.33 | -9.78 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -5.76 | -6.15 | -5.66 |
| MD | -6.05 | -6.19 | -5.79 | |||||
| MAD | 6.14 | 6.27 | 6.04 | |||||
| RMSD | 8.39 | 8.54 | 8.23 | |||||