SMe6 Def2-TZVPP Wiberg

DOI: 10.14469/hpc/3320 Metadata

Created: 2017-11-27 10:45

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 10MB 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/C2H6Se.4CH3/c1-3-2;;;;/h1-2H3;4*1H3
inchi InChI=1S/C6H18Se/c1-7(2,3,4,5)6/h1-6H3
inchi InChI=1S/C2H6Se.4CH3/c1-3-2;;;;/h1-2H3;4*1H3
inchikey XHGSOIXSWMHVSE-UHFFFAOYSA-N
inchikey IQKCLLBNNAFQLZ-UHFFFAOYSA-N
inchikey XHGSOIXSWMHVSE-UHFFFAOYSA-N

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