Density functional: MPW1B95
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 | 2.23 | 2.22 | 2.45 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 2.96 | 2.96 | 3.31 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 3.19 | 3.21 | 3.58 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 4.27 | 4.25 | 4.59 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -1.36 | -1.53 | -1.10 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 2.69 | 2.45 | 2.83 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -1.31 | -1.64 | -1.23 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 1.58 | 1.30 | 1.83 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 4.48 | 3.98 | 4.43 |
| MD | 2.08 | 1.91 | 2.30 | |||||
| MAD | 2.68 | 2.61 | 2.82 | |||||
| RMSD | 2.90 | 2.80 | 3.07 | |||||