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All calculations were performed with Gaussian03 using the density functional/Hartree-Fock hybrid model Becke3LYP and the split valence triple-ζ (TZ) basis set 6-311++G(d,p). No symmetry or internal coordinate constraints were applied during optimizations. The limits used for visualization were 0.125 au (red) to 0.175 au (blue). Details and references are given in the Supporting Information.
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All calculations were performed with Gaussian03 using the density functional/Hartree-Fock hybrid model Becke3LYP and the split valence triple-ζ (TZ) basis set 6-311++G(d,p). No symmetry or internal coordinate constraints were applied during optimizations. The limits used for visualization were 0.125 au (red) to 0.175 au (blue). Details and references are given in the Supporting Information.
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