Density functional: MPWKCIS1K
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 | -0.12 | -0.10 |
| 2 | C1 | C3 | -1 | 1 | 2.28 | -0.66 | -0.10 | -0.06 |
| 3 | C1 | C4 | -1 | 1 | 3.08 | -0.66 | -0.23 | -0.17 |
| 4 | C1 | C5 | -1 | 1 | 4.60 | -1.13 | -0.45 | -0.55 |
| 5 | C1 | C6 | -1 | 1 | 4.87 | -1.18 | -0.43 | -0.50 |
| 6 | C1 | C7 | -1 | 1 | 4.16 | -0.52 | -0.16 | -0.25 |
| 7 | C1 | C8 | -1 | 1 | 4.38 | -0.62 | -0.20 | -0.33 |
| 8 | C1 | C9 | -1 | 1 | 6.19 | -1.67 | -0.74 | -0.69 |
| 9 | C1 | C10 | -1 | 1 | 6.18 | -1.53 | -0.50 | -0.64 |
| 10 | C1 | C11 | -1 | 1 | 5.65 | -1.02 | -0.26 | -0.46 |
| 11 | C1 | C12 | -1 | 1 | 5.59 | -0.92 | -0.18 | -0.37 |
| 12 | C1 | C13 | -1 | 1 | 5.93 | -0.69 | -0.48 | -0.35 |
| 13 | C1 | C14 | -1 | 1 | 6.31 | -1.29 | -0.32 | -0.60 |
| 14 | C1 | C15 | -1 | 1 | 6.22 | -1.20 | -0.51 | -0.66 |
| 15 | G1 | G2 | -1 | 1 | 0.20 | 0.12 | -0.05 | -0.03 |
| 16 | G1 | G3 | -1 | 1 | 6.16 | 2.77 | 0.44 | 0.67 |
| 17 | G1 | G4 | -1 | 1 | 5.54 | 1.94 | -0.10 | -0.18 |
| MD | -0.49 | -0.26 | -0.31 | |||||
| MAD | 1.06 | 0.31 | 0.39 | |||||
| RMSD | 1.24 | 0.36 | 0.45 | |||||