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DOI: 10.14469/hpc/698 Metadata

Created: 2016-07-04 10:27

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 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 5MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/312 Amide

Subject Keywords

KeywordValue
inchi InChI=1S/C5H12BNO2/c1-6(2)7(3,4)5(8)9-6/h1-4H3
inchi InChI=1S/C5H12BNO2/c1-6(2)9-5(8)7(3)4/h1-4H3
inchikey ORHQNWSZEUIJPD-UHFFFAOYSA-N
inchikey YNQBUPCGSJSZMZ-UHFFFAOYSA-N

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