XYZ files of geometry optimized structures of Carbazole-Functionalized Chichibabin Diradicaloids by DFT
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XYZ coordinates and absolute energies of calculated geometry optimized structures of open-shell singlet, triplet and closed-shell configuration of 1, 2 and doublet configuration of 3 by DFT methods ((U)B3LYP-D3/def-TZVP). 1: Cbz2-TTM-TTM 2: Cbz2-TTM-TTM-Cbz2 3: Cbz2-HTTM-TTM-Cbz2
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Zenodo创建时间：
2025-05-08
