PABNIR

DOI: 10.14469/hpc/2634 Metadata

Created: 2017-06-02 10:16

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 31MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB chemical/x-cml Optimised geometry
wavefunction.wfn 1MB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/2C4H4N2O2S/c2*7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9);1H,(H3,5,6,7,8,9)
inchi InChI=1S/C8H8N4O4S2/c13-3-1-5(15)11-7(9-3)17-20-12-6(16)2-4(14)10-8(12)18-19-11/h1,9,13H,2H2,(H,10,14)
inchi InChI=1S/2C4H4N2O2S/c2*7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9);1H,(H3,5,6,7,8,9)
inchikey JWIFXEVRTMJXAE-UHFFFAOYSA-N
inchikey SJKOPBOKQSMBOQ-UHFFFAOYSA-N
inchikey JWIFXEVRTMJXAE-UHFFFAOYSA-N

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