C6F6 wB97XD (0 trans) Kekule = 1293 cm-1

DOI: 10.14469/hpc/6140 Metadata

Created: 2019-09-20 09:28

Last modified: 2019-09-24 18:41

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 884 chemical/x-gaussian-input Gaussian input file
gaussian.log 182KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 5MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/6139 The Kekulé vibration as a function of ring size looked at in a different way.

Subject Keywords

KeywordValue
Gibbs_Energy -827.710297
inchi InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9
inchikey ZQBFAOFFOQMSGJ-UHFFFAOYSA-N

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