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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., 1996BB32). In this case, unlike the previous examples, the differences of deformation densities shown are identical to the total electron density differences since the spherical atomic densities are identical in the two models (at λ = 0 and λ = 1) and, in addition, in both grid files the geometries used to calculate the difference are also identical.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 54| Part 3| June 2021| Pages 718-729
https://doi.org/10.1107/S1600576721001126
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