Density functional: B3PW91
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 | 0.05 | -0.12 | -0.08 |
| 2 | C1 | C3 | -1 | 1 | 2.28 | -0.14 | 0.66 | 0.71 |
| 3 | C1 | C4 | -1 | 1 | 3.08 | -0.09 | 0.52 | 0.61 |
| 4 | C1 | C5 | -1 | 1 | 4.60 | -0.62 | 0.05 | 0.15 |
| 5 | C1 | C6 | -1 | 1 | 4.87 | -0.71 | 0.03 | 0.20 |
| 6 | C1 | C7 | -1 | 1 | 4.16 | 0.21 | 0.52 | 0.61 |
| 7 | C1 | C8 | -1 | 1 | 4.38 | 0.04 | 0.40 | 0.45 |
| 8 | C1 | C9 | -1 | 1 | 6.19 | -1.15 | -0.11 | 0.14 |
| 9 | C1 | C10 | -1 | 1 | 6.18 | -0.81 | 0.26 | 0.38 |
| 10 | C1 | C11 | -1 | 1 | 5.65 | -0.37 | 0.47 | 0.41 |
| 11 | C1 | C12 | -1 | 1 | 5.59 | -0.19 | 0.63 | 0.58 |
| 12 | C1 | C13 | -1 | 1 | 5.93 | -0.05 | 0.02 | 0.39 |
| 13 | C1 | C14 | -1 | 1 | 6.31 | -0.76 | 0.18 | 0.17 |
| 14 | C1 | C15 | -1 | 1 | 6.22 | -0.60 | 0.09 | 0.10 |
| 15 | G1 | G2 | -1 | 1 | 0.20 | 0.13 | -0.07 | -0.08 |
| 16 | G1 | G3 | -1 | 1 | 6.16 | 1.51 | -1.50 | -1.30 |
| 17 | G1 | G4 | -1 | 1 | 5.54 | 0.55 | -2.35 | -2.32 |
| MD | -0.18 | -0.02 | 0.07 | |||||
| MAD | 0.47 | 0.47 | 0.51 | |||||
| RMSD | 0.63 | 0.75 | 0.75 | |||||