|
Figure 7
(a) Difference of deformation densities visualizing the effect of the XCW fitting for xylitol: deformation density at λ = 1 minus deformation density at λ = 0. (b) Difference of deformation densities visualizing the effect of including polarization theoretically: deformation density in a field of Hirshfeld point charges and dipoles minus deformation density in the isolated state (in vacuo). (c) Difference of deformation densities visualizing the effect of including electron correlation theoretically: deformation density in vacuo at the B3LYP level minus deformation density in vacuo at the HF level. Isosurfaces: wireframe at 0.025 e Å−3 and solid at 0.03 e Å−3. Blue = positive, red = negative. Graphic produced with the software VMD (Humphrey et al., 1996 ![]() |