5-S

DOI: 10.14469/hpc/2360 Metadata

Created: 2017-03-25 17:17

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 809 chemical/x-gaussian-input Gaussian input file
gaussian.log 265KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB chemical/x-cml Optimised geometry
wavefunction.wfn 133KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/C4H6S/c1-2-4-3(1)5(1,2)4/h1-4H,5H2/t1-,2+,3-,4+
inchi InChI=1S/C4H4S/c1-2-4-3(1)5(1,2)4/h1-4H/p+1/t1-,2+,3-,4+
inchi InChI=1S/C4H6S/c1-2-4-3(1)5(1,2)4/h1-4H,5H2/t1-,2+,3-,4+
inchikey FYFLTNXDFNXMQZ-GNSDDBTRSA-N
inchikey IBCCELMJEISCRJ-GNSDDBTRSA-O
inchikey FYFLTNXDFNXMQZ-GNSDDBTRSA-N

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