C18 B3LYP+DG3+BJ/Def2-QZVPP, Kekule mode = +649 cm-1

DOI: 10.14469/hpc/6036 Metadata

Created: 2019-08-22 20:03

Last modified: 2019-08-25 09:06

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 270KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 68MB 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/6038 Cyclo[18]carbon: The Kekule vibration calculated

Subject Keywords

KeywordValue
Gibbs_Energy -685.648366
inchi InChI=1S/C18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1
inchikey GPWDPLKISXZVIE-UHFFFAOYSA-N

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