Density functional: PW6B95
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 | 0.31 | 0.31 | 0.51 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 0.78 | 0.78 | 1.09 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 0.78 | 0.80 | 1.13 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 1.20 | 1.18 | 1.48 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -3.84 | -3.98 | -3.61 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 0.17 | -0.03 | 0.30 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -4.46 | -4.72 | -4.38 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -1.34 | -1.57 | -1.11 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 1.31 | 0.90 | 1.28 |
| MD | -0.57 | -0.70 | -0.37 | |||||
| MAD | 1.58 | 1.59 | 1.65 | |||||
| RMSD | 2.13 | 2.21 | 2.11 | |||||