Density functional: PKZB
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 | -0.03 | -0.13 |
| 2 | C1 | C3 | -1 | 1 | 2.28 | -0.68 | 1.65 |
| 3 | C1 | C4 | -1 | 1 | 3.08 | -0.73 | 1.51 |
| 4 | C1 | C5 | -1 | 1 | 4.60 | -1.09 | 1.56 |
| 5 | C1 | C6 | -1 | 1 | 4.87 | -1.17 | 1.84 |
| 6 | C1 | C7 | -1 | 1 | 4.16 | -1.84 | 1.13 |
| 7 | C1 | C8 | -1 | 1 | 4.38 | -2.01 | 1.05 |
| 8 | C1 | C9 | -1 | 1 | 6.19 | -2.35 | 1.71 |
| 9 | C1 | C10 | -1 | 1 | 6.18 | -2.50 | 1.74 |
| 10 | C1 | C11 | -1 | 1 | 5.65 | -2.41 | 1.09 |
| 11 | C1 | C12 | -1 | 1 | 5.59 | -2.27 | 1.16 |
| 12 | C1 | C13 | -1 | 1 | 5.93 | -0.50 | 1.91 |
| 13 | C1 | C14 | -1 | 1 | 6.31 | -2.51 | 1.13 |
| 14 | C1 | C15 | -1 | 1 | 6.22 | -2.41 | 0.95 |
| 15 | G1 | G2 | -1 | 1 | 0.20 | 0.88 | 0.04 |
| 16 | G1 | G3 | -1 | 1 | 6.16 | 3.10 | -2.28 |
| 17 | G1 | G4 | -1 | 1 | 5.54 | 4.31 | -2.23 |
| MD | -0.84 | 0.81 | |||||
| MAD | 1.81 | 1.36 | |||||
| RMSD | 2.10 | 1.49 | |||||