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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Details

Year of publication:

2020

Verification date:

2021-01-04

Dataset language:

English

Fields of science:

physical sciences (Natural sciences)

DOI:

10.34808/p6fw-kq32

Verified by:

Gdańsk University of Technology

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