Density functional: PWPB95
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 | 0.09 | 0.09 | 0.25 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -0.45 | -0.45 | -0.21 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 0.75 | 0.76 | 1.02 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 0.45 | 0.44 | 0.67 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -7.51 | -7.61 | -7.32 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -3.46 | -3.61 | -3.35 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -10.01 | -10.20 | -9.93 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -6.22 | -6.39 | -6.03 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -2.54 | -2.84 | -2.54 |
| MD | -3.21 | -3.31 | -3.05 | |||||
| MAD | 3.50 | 3.60 | 3.48 | |||||
| RMSD | 4.88 | 5.00 | 4.81 | |||||