Molecular geometry of hexachlorobenzene
收藏Most Wiedzy Open Research Data Catalog2026-04-17 收录
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资源简介：
Presented data shows molecular geometry of the ground singlet state of hexachlorobenzene and hexachlorobenzene with potassium atom in 10 angstrom distance. The geometry was obtained via MP2 and CCSD calculations using balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
提供机构：
Tymon Kilich; Marta Łabuda
