3-O

DOI: 10.14469/hpc/2361 Metadata

Created: 2017-03-26 07:53

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 658 chemical/x-gaussian-input Gaussian input file
gaussian.log 81KB 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 70KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/C3H4O/c4-3-1-2-3/h1-4H
inchi InChI=1S/C3H4O/c1-2-3(1)4(1)2/h1-4H/t1-,2+,3-
inchi InChI=1S/C3H4O/c4-3-1-2-3/h1-4H
inchikey VOXWVWGNZYVMQA-UHFFFAOYSA-N
inchikey IEIABJQBZPAARY-JWLKCBQTSA-N
inchikey VOXWVWGNZYVMQA-UHFFFAOYSA-N

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