Density functional: BP86
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 | 0.00 | -0.17 | -0.13 |
| 2 | C1 | C3 | -1 | 1 | 2.28 | 0.48 | 1.30 | 1.25 |
| 3 | C1 | C4 | -1 | 1 | 3.08 | 0.51 | 1.13 | 1.13 |
| 4 | C1 | C5 | -1 | 1 | 4.60 | 0.10 | 0.76 | 0.77 |
| 5 | C1 | C6 | -1 | 1 | 4.87 | 0.01 | 0.75 | 0.83 |
| 6 | C1 | C7 | -1 | 1 | 4.16 | 1.12 | 1.43 | 1.41 |
| 7 | C1 | C8 | -1 | 1 | 4.38 | 0.86 | 1.22 | 1.16 |
| 8 | C1 | C9 | -1 | 1 | 6.19 | -0.26 | 0.76 | 0.90 |
| 9 | C1 | C10 | -1 | 1 | 6.18 | 0.17 | 1.23 | 1.23 |
| 10 | C1 | C11 | -1 | 1 | 5.65 | 0.43 | 1.29 | 1.08 |
| 11 | C1 | C12 | -1 | 1 | 5.59 | 0.70 | 1.53 | 1.35 |
| 12 | C1 | C13 | -1 | 1 | 5.93 | 0.65 | 0.69 | 1.03 |
| 13 | C1 | C14 | -1 | 1 | 6.31 | -0.02 | 0.90 | 0.80 |
| 14 | C1 | C15 | -1 | 1 | 6.22 | 0.09 | 0.74 | 0.69 |
| 15 | G1 | G2 | -1 | 1 | 0.20 | 0.09 | -0.11 | -0.08 |
| 16 | G1 | G3 | -1 | 1 | 6.16 | 0.13 | -2.96 | -2.45 |
| 17 | G1 | G4 | -1 | 1 | 5.54 | -1.25 | -4.25 | -3.92 |
| MD | 0.22 | 0.37 | 0.41 | |||||
| MAD | 0.40 | 1.25 | 1.19 | |||||
| RMSD | 0.56 | 1.58 | 1.46 | |||||