C18 B3LYP+DG3+BJ/6-311G(d), Kekule mode = +669 cm-1

DOI: 10.14469/hpc/6035 Metadata

Created: 2019-08-22 09:28

Last modified: 2019-08-25 09:05

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 236KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB 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 -685.518902
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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