XONHIS wiberg

DOI: 10.14469/hpc/2593 Metadata

Created: 2017-05-29 16:15

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 15KB chemical/x-gaussian-input Gaussian input file
gaussian.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 351MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 15KB chemical/x-cml 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/2C22H28N2S4.4CH3.2Sn/c2*25-21(26)23(17-19-11-5-3-6-12-19)15-9-1-2-10-16-24(22(27)28)18-20-13-7-4-8-14-20;;;;;;/h2*3-8,11-14H,1-2,9-10,15-18H2,(H,25,26)(H,27,28);4*1H3;;/q;;;;;;2*+2/p-4
inchikey YCOWDDLDTIYHMU-UHFFFAOYSA-J

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