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DOI: 10.14469/hpc/711 Metadata

Created: 2016-07-05 13:38

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 286KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB 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/C3H9NO2.C2H4O2/c1-3(5,6)4-2;1-2(3)4/h5H,4H2,1-2H3;1H3,(H,3,4)/t3-;/m1./s1
inchikey SNFRWCHJEZIRDX-AENDTGMFSA-N

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