C6 CCSD/Def2-TZVPP Kekule mode =1020 cm-1

DOI: 10.14469/hpc/6088 Metadata

Created: 2019-09-02 10:04

Last modified: 2019-09-02 11:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 652 chemical/x-gaussian-input Gaussian input file
gaussian.log 233KB 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 -227.733897
inchi InChI=1S/C6/c1-2-4-6-5-3-1
inchikey PXCDDPIOUAJVRE-UHFFFAOYSA-N

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