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posted on 2025-06-23, 04:08 authored by Yongkang Lyu, Zhizheng Cao, Fuliang Zhang, Yonglin Cui, Changzhe Zhang, Qingtian Meng
Selection process of CASSCF active space for B4C4N4, spin density and odd electron density, Raman spectrum, full infrared vibrational spectral data, fuzzy bond order, Wiberg bond order, Laplacian bond order, schematic illustration of the NICS_ZZ integration paths, structure coordinates

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    DOI - Is supplement to Unraveling Electronic Structure and Aromaticity Differences in Cyclo[12]carbon (C<sub>12</sub>), B<sub>4</sub>C<sub>4</sub>N<sub>4</sub>, and B<sub>6</sub>N<sub>6</sub> Isoelectronic Ring Molecules

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    Journal of Chemical Physics

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    DFTAIMDCarbon RingAromaticityIsoelectronic molecules

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