Density functional: BLYP
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 | C1 | C2 | -1 | 1 | 0.86 | 0.02 | -0.10 | -0.08 |
| 2 | C1 | C3 | -1 | 1 | 2.28 | -0.89 | -0.36 | -0.28 |
| 3 | C1 | C4 | -1 | 1 | 3.08 | -0.87 | -0.47 | -0.37 |
| 4 | C1 | C5 | -1 | 1 | 4.60 | -1.20 | -0.64 | -0.64 |
| 5 | C1 | C6 | -1 | 1 | 4.87 | -1.26 | -0.62 | -0.60 |
| 6 | C1 | C7 | -1 | 1 | 4.16 | -0.62 | -0.37 | -0.33 |
| 7 | C1 | C8 | -1 | 1 | 4.38 | -0.68 | -0.37 | -0.37 |
| 8 | C1 | C9 | -1 | 1 | 6.19 | -1.56 | -0.74 | -0.63 |
| 9 | C1 | C10 | -1 | 1 | 6.18 | -1.49 | -0.58 | -0.62 |
| 10 | C1 | C11 | -1 | 1 | 5.65 | -0.99 | -0.35 | -0.42 |
| 11 | C1 | C12 | -1 | 1 | 5.59 | -0.93 | -0.32 | -0.37 |
| 12 | C1 | C13 | -1 | 1 | 5.93 | -1.01 | -0.82 | -0.68 |
| 13 | C1 | C14 | -1 | 1 | 6.31 | -1.08 | -0.25 | -0.40 |
| 14 | C1 | C15 | -1 | 1 | 6.22 | -0.96 | -0.36 | -0.44 |
| 15 | G1 | G2 | -1 | 1 | 0.20 | 0.02 | -0.11 | -0.13 |
| 16 | G1 | G3 | -1 | 1 | 6.16 | 2.53 | 0.49 | 0.54 |
| 17 | G1 | G4 | -1 | 1 | 5.54 | 1.86 | 0.03 | -0.14 |
| MD | -0.54 | -0.35 | -0.35 | |||||
| MAD | 1.06 | 0.41 | 0.41 | |||||
| RMSD | 1.21 | 0.46 | 0.45 | |||||