5-O-O

DOI: 10.14469/hpc/2355 Metadata

Created: 2017-03-25 16:28

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 811 chemical/x-gaussian-input Gaussian input file
gaussian.log 219KB 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 138KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/C4H4O2/c5-6-4-2-1-3-4/h1-4H
inchi InChI=1S/C4H4O2/c5-6-1-2(6)4(6)3(1)6/h1-4H/t1-,2+,3-,4+
inchi InChI=1S/C4H4O2/c5-6-4-2-1-3-4/h1-4H
inchikey LHBJVROWVNCTGI-UHFFFAOYSA-N
inchikey RZHMTDKZMNANMY-GNSDDBTRSA-N
inchikey LHBJVROWVNCTGI-UHFFFAOYSA-N

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