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 | C1 | C2 | -1 | 1 | 0.86 | -0.11 | -0.18 |
| 2 | C1 | C3 | -1 | 1 | 2.28 | -0.81 | -0.54 |
| 3 | C1 | C4 | -1 | 1 | 3.08 | -0.92 | -0.72 |
| 4 | C1 | C5 | -1 | 1 | 4.60 | -1.56 | -1.33 |
| 5 | C1 | C6 | -1 | 1 | 4.87 | -1.46 | -1.16 |
| 6 | C1 | C7 | -1 | 1 | 4.16 | -0.78 | -0.72 |
| 7 | C1 | C8 | -1 | 1 | 4.38 | -0.96 | -0.88 |
| 8 | C1 | C9 | -1 | 1 | 6.19 | -1.96 | -1.57 |
| 9 | C1 | C10 | -1 | 1 | 6.18 | -1.97 | -1.54 |
| 10 | C1 | C11 | -1 | 1 | 5.65 | -1.38 | -1.13 |
| 11 | C1 | C12 | -1 | 1 | 5.59 | -1.24 | -0.99 |
| 12 | C1 | C13 | -1 | 1 | 5.93 | -1.41 | -1.30 |
| 13 | C1 | C14 | -1 | 1 | 6.31 | -1.61 | -1.23 |
| 14 | C1 | C15 | -1 | 1 | 6.22 | -1.67 | -1.40 |
| 15 | G1 | G2 | -1 | 1 | 0.20 | 0.10 | 0.06 |
| 16 | G1 | G3 | -1 | 1 | 6.16 | 2.86 | 1.94 |
| 17 | G1 | G4 | -1 | 1 | 5.54 | 1.73 | 0.87 |
| MD | -0.77 | -0.70 | |||||
| MAD | 1.32 | 1.03 | |||||
| RMSD | 1.48 | 1.14 | |||||