C6 MP3/Def2-TZVPP Kekule mode = 923 cm-1

DOI: 10.14469/hpc/6083 Metadata

Created: 2019-09-02 07:45

Last modified: 2019-09-02 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 636 chemical/x-gaussian-input Gaussian input file
gaussian.log 166KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB 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/6069 Cyclo[14]carbon, cyclo[10]carbon and cyclo[6]carbon: The Kekule vibrations calculated.

Subject Keywords

KeywordValue
Gibbs_Energy -227.718655
inchi InChI=1S/C6/c1-2-4-6-5-3-1
inchikey PXCDDPIOUAJVRE-UHFFFAOYSA-N

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