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Figure 14
Differences between the electrostatic potential of different models in the O—C—O plane of the C3H7NO2 molecule. (a) The electrostatic potential of the reference wavefunction minus the electrostatic potential of the IAM (deformation electrostatic potential, Vref − VIAM). (b) The electrostatic potential of the reference wavefunction minus the electrostatic potential of an MM based on the Def2TZVP basis set (Vref − VMM). (c) The electrostatic potential of the reference wavefunction minus the electrostatic potential of a wavefunction in the Def2TZVP basis set (Vref − Vwf). Contour levels are 4 × 10−3 e Å−1. Blue indicates positive regions and red indicates negative regions. Electrostatic potentials are visualized using VESTA (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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