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DOI: 10.14469/hpc/8314 Metadata

Created: 2021-06-05 05:37

Last modified: 2021-06-05 07:18

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 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB 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/C8H13NO/c10-9-6-5-7-3-1-2-4-8(7)9/h6-8H,1-5H2/t7-,8-/m1/s1
inchi InChI=1S/C8H13NO/c10-9-7-6-8-4-2-1-3-5-8/h2,4,7-8,10H,1,3,5-6H2/b9-7+/t8-/m1/s1
inchi InChI=1S/C8H13NO/c10-9-6-5-7-3-1-2-4-8(7)9/h6-8H,1-5H2/t7-,8-/m1/s1
inchikey XKHSGVIMFMLPNK-HTQZYQBOSA-N
inchikey ZBMGCXRVVFSNJU-KGOFQHAKSA-N
inchikey XKHSGVIMFMLPNK-HTQZYQBOSA-N

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