Density functional: PBEhPBE
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 | -0.12 | -0.10 |
| 2 | C1 | C3 | -1 | 1 | 2.28 | 0.53 | 0.97 | 0.94 |
| 3 | C1 | C4 | -1 | 1 | 3.08 | 0.54 | 0.87 | 0.86 |
| 4 | C1 | C5 | -1 | 1 | 4.60 | 0.21 | 0.75 | 0.57 |
| 5 | C1 | C6 | -1 | 1 | 4.87 | 0.17 | 0.76 | 0.62 |
| 6 | C1 | C7 | -1 | 1 | 4.16 | 1.09 | 1.37 | 1.20 |
| 7 | C1 | C8 | -1 | 1 | 4.38 | 0.86 | 1.19 | 0.97 |
| 8 | C1 | C9 | -1 | 1 | 6.19 | 0.00 | 0.73 | 0.65 |
| 9 | C1 | C10 | -1 | 1 | 6.18 | 0.36 | 1.16 | 0.94 |
| 10 | C1 | C11 | -1 | 1 | 5.65 | 0.50 | 1.10 | 0.82 |
| 11 | C1 | C12 | -1 | 1 | 5.59 | 0.74 | 1.31 | 1.06 |
| 12 | C1 | C13 | -1 | 1 | 5.93 | 0.63 | 0.78 | 0.84 |
| 13 | C1 | C14 | -1 | 1 | 6.31 | 0.14 | 0.89 | 0.57 |
| 14 | C1 | C15 | -1 | 1 | 6.22 | 0.17 | 0.70 | 0.49 |
| 15 | G1 | G2 | -1 | 1 | 0.20 | -0.01 | -0.15 | -0.10 |
| 16 | G1 | G3 | -1 | 1 | 6.16 | -0.18 | -2.01 | -1.63 |
| 17 | G1 | G4 | -1 | 1 | 5.54 | -1.61 | -3.20 | -3.11 |
| MD | 0.24 | 0.42 | 0.33 | |||||
| MAD | 0.46 | 1.06 | 0.91 | |||||
| RMSD | 0.62 | 1.26 | 1.12 | |||||