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Figure 13
Differences between the electron densities of different models in the O—C—O plane of the C3H7NO2 molecule. (a) The electron density of the reference wavefunction minus the electron density of the IAM (deformation electron density, ρref − ρIAM). (b) The electron density of the reference wavefunction minus the electron density of an MM based on the Def2TZVP basis set (ρref − ρMM). (c) The electron density of the reference wavefunction minus the electron density of a wavefunction in the Def2TZVP basis set (ρref − ρwf). Contour levels are 0.05 e Å−3. Blue indicates positive regions and red indicates negative regions. Electron densities are visualized using the VESTA program (Momma & Izumi, 2011View full citation).

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 57| Part 6| December 2024| Pages 1884-1895
https://doi.org/10.1107/S1600576724009841
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