Density functional: B2PLYP
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 | -0.52 | -0.54 | -0.26 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -2.04 | -2.05 | -1.63 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -0.38 | -0.37 | 0.07 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -1.16 | -1.20 | -0.78 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -13.72 | -13.93 | -13.39 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -7.98 | -8.30 | -7.78 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -17.94 | -18.36 | -17.83 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -11.83 | -12.21 | -11.50 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -7.61 | -8.28 | -7.61 |
| MD | -7.02 | -7.25 | -6.75 | |||||
| MAD | 7.02 | 7.25 | 6.76 | |||||
| RMSD | 9.30 | 9.57 | 9.14 | |||||