Density functional: mPWPW91
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 | 0.03 | -0.11 | -0.08 |
| 2 | C1 | C3 | -1 | 1 | 2.28 | 0.35 | 1.03 | 1.12 |
| 3 | C1 | C4 | -1 | 1 | 3.08 | 0.37 | 0.89 | 1.02 |
| 4 | C1 | C5 | -1 | 1 | 4.60 | -0.17 | 0.58 | 0.57 |
| 5 | C1 | C6 | -1 | 1 | 4.87 | -0.27 | 0.57 | 0.59 |
| 6 | C1 | C7 | -1 | 1 | 4.16 | 0.82 | 1.19 | 1.22 |
| 7 | C1 | C8 | -1 | 1 | 4.38 | 0.56 | 1.01 | 0.99 |
| 8 | C1 | C9 | -1 | 1 | 6.19 | -0.64 | 0.44 | 0.57 |
| 9 | C1 | C10 | -1 | 1 | 6.18 | -0.21 | 0.97 | 0.91 |
| 10 | C1 | C11 | -1 | 1 | 5.65 | 0.16 | 1.02 | 0.91 |
| 11 | C1 | C12 | -1 | 1 | 5.59 | 0.43 | 1.26 | 1.16 |
| 12 | C1 | C13 | -1 | 1 | 5.93 | 0.40 | 0.65 | 0.84 |
| 13 | C1 | C14 | -1 | 1 | 6.31 | -0.35 | 0.74 | 0.53 |
| 14 | C1 | C15 | -1 | 1 | 6.22 | -0.18 | 0.62 | 0.50 |
| 15 | G1 | G2 | -1 | 1 | 0.20 | 0.15 | -0.04 | -0.05 |
| 16 | G1 | G3 | -1 | 1 | 6.16 | 0.51 | -2.18 | -2.05 |
| 17 | G1 | G4 | -1 | 1 | 5.54 | -0.79 | -3.18 | -3.37 |
| MD | 0.07 | 0.32 | 0.32 | |||||
| MAD | 0.38 | 0.97 | 0.97 | |||||
| RMSD | 0.44 | 1.21 | 1.23 | |||||