C10 PBEQIDH/Def2-TZVPP Kekule mode = +1578 cm-1

DOI: 10.14469/hpc/6084 Metadata

Created: 2019-09-02 07:52

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 973 chemical/x-gaussian-input Gaussian input file
gaussian.log 138KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB 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 -380.223448
inchi InChI=1S/C10/c1-2-4-6-8-10-9-7-5-3-1
inchi InChI=1S/C10H2/c1-2-4-6-8-10-9-7-5-3-1/h1,6H
inchikey WECCCDDGRWMKBX-UHFFFAOYSA-N
inchikey KPBCFCRYUWYTNI-UHFFFAOYSA-N
inchikey WECCCDDGRWMKBX-UHFFFAOYSA-N

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