Density functional: mPW1PW91
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 | 2.15 | 2.17 | 2.59 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 2.38 | 2.42 | 3.05 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 2.77 | 2.86 | 3.52 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 3.35 | 3.35 | 3.99 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -2.42 | -2.70 | -1.89 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 1.98 | 1.51 | 2.30 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -2.56 | -3.20 | -2.40 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 0.98 | 0.43 | 1.51 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 4.17 | 3.10 | 4.12 |
| MD | 1.42 | 1.10 | 1.87 | |||||
| MAD | 2.53 | 2.41 | 2.82 | |||||
| RMSD | 2.66 | 2.57 | 2.95 | |||||