Density functional: B3PW91
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 | 1.62 | 1.66 | 2.17 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 1.47 | 1.54 | 2.31 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 1.74 | 1.88 | 2.68 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 1.96 | 1.97 | 2.76 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -4.84 | -5.19 | -4.18 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -0.48 | -1.09 | -0.10 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -5.84 | -6.69 | -5.67 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -2.01 | -2.72 | -1.36 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 1.10 | -0.32 | 1.00 |
| MD | -0.59 | -0.99 | -0.04 | |||||
| MAD | 2.34 | 2.56 | 2.47 | |||||
| RMSD | 2.88 | 3.21 | 2.93 | |||||