Density functional: M11
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | C1 | C2 | -1 | 1 | 0.86 | -0.03 | -0.05 |
| 2 | C1 | C3 | -1 | 1 | 2.28 | 0.23 | 0.27 |
| 3 | C1 | C4 | -1 | 1 | 3.08 | 0.13 | 0.15 |
| 4 | C1 | C5 | -1 | 1 | 4.60 | 0.80 | 0.81 |
| 5 | C1 | C6 | -1 | 1 | 4.87 | 0.81 | 0.84 |
| 6 | C1 | C7 | -1 | 1 | 4.16 | 0.03 | 0.00 |
| 7 | C1 | C8 | -1 | 1 | 4.38 | 0.10 | 0.06 |
| 8 | C1 | C9 | -1 | 1 | 6.19 | 1.30 | 1.34 |
| 9 | C1 | C10 | -1 | 1 | 6.18 | 1.30 | 1.33 |
| 10 | C1 | C11 | -1 | 1 | 5.65 | 0.49 | 0.48 |
| 11 | C1 | C12 | -1 | 1 | 5.59 | 0.44 | 0.44 |
| 12 | C1 | C13 | -1 | 1 | 5.93 | 1.29 | 1.29 |
| 13 | C1 | C14 | -1 | 1 | 6.31 | 1.02 | 1.04 |
| 14 | C1 | C15 | -1 | 1 | 6.22 | 0.78 | 0.79 |
| 15 | G1 | G2 | -1 | 1 | 0.20 | -0.23 | -0.23 |
| 16 | G1 | G3 | -1 | 1 | 6.16 | -2.81 | -2.90 |
| 17 | G1 | G4 | -1 | 1 | 5.54 | -1.41 | -1.52 |
| MD | 0.25 | 0.24 | |||||
| MAD | 0.78 | 0.80 | |||||
| RMSD | 1.04 | 1.07 | |||||