Density functional: M05
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 | 1.26 | 1.29 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 0.49 | 0.54 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 1.01 | 1.08 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 1.91 | 1.93 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -4.72 | -4.80 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -1.44 | -1.59 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -6.18 | -6.37 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -2.17 | -2.34 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -1.42 | -1.76 |
| MD | -1.25 | -1.34 | |||||
| MAD | 2.29 | 2.41 | |||||
| RMSD | 2.90 | 3.01 | |||||