Density functional: PW1PW
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 1 | 2 | -1 | 1 | 37.40 | 2.13 | 2.11 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 2.35 | 2.33 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 2.75 | 2.76 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 3.32 | 3.28 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -2.52 | -2.75 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 1.86 | 1.53 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -2.74 | -3.17 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 0.82 | 0.43 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 3.96 | 3.28 |
| MD | 1.32 | 1.09 | |||||
| MAD | 2.49 | 2.41 | |||||
| RMSD | 2.63 | 2.56 | |||||