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Figure 5
Views of the three-dimensional Hirshfeld surfaces of (a) mol­ecule A and (b) mol­ecule B plotted over electrostatic potential energy in the range −0.0500 to 0.0500 a.u. using the STO-3 G basis set at the Hartree–Fock level of theory. The hydrogen-bond donors and acceptors are shown as blue and red regions, respectively, around the atoms corresponding to positive and negative potentials.

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ISSN: 2056-9890
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