Cyclobutadiene quintet for Kekule mode

DOI: 10.14469/hpc/2241 Metadata

Created: 2017-03-11 18:58

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 742 chemical/x-gaussian-input Gaussian input file
gaussian.log 217KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/C4H4/c1-2-4-3-1/h1-4H
inchikey HWEQKSVYKBUIIK-UHFFFAOYSA-N

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