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Figure 10
Visualization of the C3H7NO2 molecule iso-density surface with the difference between the reference electrostatic potential and the electrostatic potential of an MM based on the Def2TZVP basis set mapped onto it. Iso-density surfaces values are (a) 0.1 a.u., (b) 0.05 a.u., (c) 0.01 a.u., (d) 0.001 a.u. and (e) 0.0001 a.u.. The range of electrostatic potential values is from −46.4 to 46.4 kcal mol−1 e−1. Vs1 − Vs2,max, Vs1 − Vs2,min and [{\overline {V_{\rm s1} - V_{\rm s2}}}] denote the maximum, minimum and average differences between electrostatic potentials on a given surface, respectively.

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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