5-O triplet

DOI: 10.14469/hpc/2351 Metadata

Created: 2017-03-25 16:03

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 802 chemical/x-gaussian-input Gaussian input file
gaussian.log 332KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB chemical/x-cml Optimised geometry
wavefunction.wfn 210KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/C4H5O/c5-4-2-1-3-4/h1-5H
inchi InChI=1S/C4H5O/c1-2-4-3(1)5(1,2)4/h1-5H/t1-,2+,3-,4+
inchi InChI=1S/C4H5O/c5-4-2-1-3-4/h1-5H
inchikey RBDSBUMIPMPKEU-UHFFFAOYSA-N
inchikey MKLQOYPGKLIULY-GNSDDBTRSA-N
inchikey RBDSBUMIPMPKEU-UHFFFAOYSA-N

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