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DOI: 10.14469/hpc/7583 Metadata

Created: 2020-11-28 07:08

Last modified: 2020-11-28 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 991 chemical/x-gaussian-input Gaussian input file
gaussian.log 7MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/C3H3O.CH3I/c1-3-4-2;1-2/h2H3;1H3
inchi InChI=1S/C3H4I.CH3O/c1-3-4-2;1-2/h4H,2H3;1H3
inchi InChI=1S/C3H3O.CH3I/c1-3-4-2;1-2/h2H3;1H3
inchikey SOXULYQCYCOZAT-UHFFFAOYSA-N
inchikey OXTNFNSFXXTMNO-UHFFFAOYSA-N
inchikey SOXULYQCYCOZAT-UHFFFAOYSA-N

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