C18, B3LYP+GD3+BJ/Def2-TZVPP, Kekule mode = +673 cm-1

DOI: 10.14469/hpc/6016 Metadata

Created: 2019-08-18 10:57

Last modified: 2019-08-25 09:03

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 253KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 20MB 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 -685.609217
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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