Density functional: B97-2
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 | -0.01 | -0.16 | -0.12 |
| 2 | C1 | C3 | -1 | 1 | 2.28 | -0.53 | 0.20 | 0.37 |
| 3 | C1 | C4 | -1 | 1 | 3.08 | -0.53 | 0.04 | 0.26 |
| 4 | C1 | C5 | -1 | 1 | 4.60 | -1.22 | -0.28 | -0.16 |
| 5 | C1 | C6 | -1 | 1 | 4.87 | -1.29 | -0.31 | -0.15 |
| 6 | C1 | C7 | -1 | 1 | 4.16 | -0.48 | 0.06 | 0.18 |
| 7 | C1 | C8 | -1 | 1 | 4.38 | -0.67 | -0.03 | 0.06 |
| 8 | C1 | C9 | -1 | 1 | 6.19 | -1.98 | -0.75 | -0.34 |
| 9 | C1 | C10 | -1 | 1 | 6.18 | -1.72 | -0.37 | -0.21 |
| 10 | C1 | C11 | -1 | 1 | 5.65 | -1.17 | -0.08 | -0.08 |
| 11 | C1 | C12 | -1 | 1 | 5.59 | -0.99 | 0.05 | 0.06 |
| 12 | C1 | C13 | -1 | 1 | 5.93 | -0.69 | -0.45 | -0.01 |
| 13 | C1 | C14 | -1 | 1 | 6.31 | -1.56 | -0.27 | -0.32 |
| 14 | C1 | C15 | -1 | 1 | 6.22 | -1.43 | -0.51 | -0.36 |
| 15 | G1 | G2 | -1 | 1 | 0.20 | 0.28 | 0.02 | -0.01 |
| 16 | G1 | G3 | -1 | 1 | 6.16 | 2.67 | -0.52 | -0.33 |
| 17 | G1 | G4 | -1 | 1 | 5.54 | 1.71 | -1.06 | -1.07 |
| MD | -0.56 | -0.26 | -0.13 | |||||
| MAD | 1.11 | 0.30 | 0.24 | |||||
| RMSD | 1.30 | 0.41 | 0.34 | |||||