C14 PBEQIDH/Def2-TZVPP Kekule mode = 2134 cm-1

DOI: 10.14469/hpc/6067 Metadata

Created: 2019-08-31 07:08

Last modified: 2019-08-31 14:59

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 181KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 9MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB 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 -532.398024
inchi InChI=1S/C14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1
inchi InChI=1S/C14H2/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1,14H
inchikey ZMYLPQSIIRATJM-UHFFFAOYSA-N
inchikey XBWOKPHPWWBPDK-UHFFFAOYSA-N
inchikey ZMYLPQSIIRATJM-UHFFFAOYSA-N

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