Ethane, inversion. IRC

DOI: 10.14469/hpc/2331 Metadata

Created: 2017-03-20 14:49

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 712 chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 384KB 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/C2H6/c1-2/h1-2H3
inchi InChI=1S/C2H6/c1-2-3/h2-3H,1H3
inchi InChI=1S/C2H6/c1-2/h1-2H3
inchikey OTMSDBZUPAUEDD-UHFFFAOYSA-N
inchikey FFOBEWHNYMAKNO-UHFFFAOYSA-N
inchikey OTMSDBZUPAUEDD-UHFFFAOYSA-N

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