Density functional: PBE
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 | -0.12 | -0.09 |
| 2 | C1 | C3 | -1 | 1 | 2.28 | 0.46 | 0.91 | 0.97 |
| 3 | C1 | C4 | -1 | 1 | 3.08 | 0.47 | 0.80 | 0.89 |
| 4 | C1 | C5 | -1 | 1 | 4.60 | 0.04 | 0.29 | 0.49 |
| 5 | C1 | C6 | -1 | 1 | 4.87 | 0.00 | 0.32 | 0.54 |
| 6 | C1 | C7 | -1 | 1 | 4.16 | 0.92 | 0.97 | 1.15 |
| 7 | C1 | C8 | -1 | 1 | 4.38 | 0.67 | 0.73 | 0.90 |
| 8 | C1 | C9 | -1 | 1 | 6.19 | -0.27 | 0.22 | 0.48 |
| 9 | C1 | C10 | -1 | 1 | 6.18 | 0.05 | 0.54 | 0.75 |
| 10 | C1 | C11 | -1 | 1 | 5.65 | 0.31 | 0.63 | 0.75 |
| 11 | C1 | C12 | -1 | 1 | 5.59 | 0.56 | 0.89 | 1.01 |
| 12 | C1 | C13 | -1 | 1 | 5.93 | 0.52 | 0.53 | 0.78 |
| 13 | C1 | C14 | -1 | 1 | 6.31 | -0.14 | 0.26 | 0.42 |
| 14 | C1 | C15 | -1 | 1 | 6.22 | -0.11 | 0.18 | 0.29 |
| 15 | G1 | G2 | -1 | 1 | 0.20 | 0.10 | 0.03 | -0.02 |
| 16 | G1 | G3 | -1 | 1 | 6.16 | 0.22 | -1.24 | -1.39 |
| 17 | G1 | G4 | -1 | 1 | 5.54 | -1.10 | -2.60 | -2.75 |
| MD | 0.16 | 0.20 | 0.30 | |||||
| MAD | 0.35 | 0.66 | 0.80 | |||||
| RMSD | 0.47 | 0.89 | 1.00 | |||||