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iai = -1/2ν proposed by
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The density functional theory of Becke's three-parameter hybrid functional with additional correlation corrections (B3LYP) and the 6-311G(d, p) basis set were adopted to calculate ESP. ESP can describe the electrostatic distribution in an entire molecule. The sign of ESP in any given region depends upon whether the positive contribution of the nuclei or the negative one of the electrons dominates there. The ESP on an isosurface of electron density (ρ) of 0.001 au was shown using Molekel 5.4 (Ugo Varetto, MOLEKEL 5.4, Swiss National Supercomputing Centre: Lugano (Switzerland)).
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