Structure files in XYZ format used in ORCA calculations
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资源简介：
DFT-optimized molecular structures of the species involved in the synthesis of sp2-Carbon materials. The structure files are provided in XYZ format, which were used in ORCA calculations The following systems are included in the dataset: NaCHCl3, NaCCl3, CCl2, NaCl, CHCl2, NaC2Cl4, Na2C2Cl4, NaC2H2Cl4, Na2C2H2Cl4, NaC2H2Cl2, Na2C2H2Cl2, C6H6Cl2, 4-benzene-ring species, and 6-benzene-ring species.
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Zenodo创建时间：
2026-07-07
