Density functional: OPBE
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 | 0.07 | -0.11 | -0.12 |
| 2 | C1 | C3 | -1 | 1 | 2.28 | -0.72 | 1.21 | 1.38 |
| 3 | C1 | C4 | -1 | 1 | 3.08 | -0.64 | 1.08 | 1.24 |
| 4 | C1 | C5 | -1 | 1 | 4.60 | -2.21 | 0.22 | 0.19 |
| 5 | C1 | C6 | -1 | 1 | 4.87 | -2.36 | 0.22 | 0.28 |
| 6 | C1 | C7 | -1 | 1 | 4.16 | -0.92 | 0.87 | 0.91 |
| 7 | C1 | C8 | -1 | 1 | 4.38 | -1.25 | 0.69 | 0.69 |
| 8 | C1 | C9 | -1 | 1 | 6.19 | -3.90 | -0.54 | -0.36 |
| 9 | C1 | C10 | -1 | 1 | 6.18 | -3.47 | 0.02 | 0.01 |
| 10 | C1 | C11 | -1 | 1 | 5.65 | -2.17 | 0.49 | 0.46 |
| 11 | C1 | C12 | -1 | 1 | 5.59 | -1.86 | 0.71 | 0.70 |
| 12 | C1 | C13 | -1 | 1 | 5.93 | -0.97 | 0.42 | 0.63 |
| 13 | C1 | C14 | -1 | 1 | 6.31 | -3.32 | -0.27 | -0.41 |
| 14 | C1 | C15 | -1 | 1 | 6.22 | -2.90 | -0.43 | -0.47 |
| 15 | G1 | G2 | -1 | 1 | 0.20 | 0.93 | 0.21 | 0.27 |
| 16 | G1 | G3 | -1 | 1 | 6.16 | 5.44 | -1.26 | -0.93 |
| 17 | G1 | G4 | -1 | 1 | 5.54 | 4.47 | -1.19 | -1.54 |
| MD | -0.93 | 0.14 | 0.17 | |||||
| MAD | 2.21 | 0.59 | 0.62 | |||||
| RMSD | 2.66 | 0.71 | 0.76 | |||||