Molecular geometry of hexachlorobenzene - Open Research Data - Bridge of Knowledge

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Molecular geometry of hexachlorobenzene

Description

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.

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c6cl6.zip
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File details

License:
Creative Commons: by-sa 4.0 open in new tab
CC BY-SA
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Details

Year of publication:
2020
Verification date:
2021-01-04
Dataset language:
English
Fields of science:
  • Physical sciences (Natural sciences)
DOI:
DOI ID 10.34808/p6fw-kq32 open in new tab
Verified by:
Gdańsk University of Technology

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