FOXNEL Ci symmetry

DOI: 10.14469/hpc/3756 Metadata

Created: 2018-03-03 21:32

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 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 266KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 25MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3724 Hypervalent or not? A fluxional triselenide.

Subject Keywords

KeywordValue
inchi InChI=1S/Se11/c1-3-5-7-9-11-10-8-6-4-2
inchi InChI=1S/Se11/c1-3-7-11(8-4-1)9-5-2-6-10-11
inchi InChI=1S/Se11/c1-3-5-7-9-11-10-8-6-4-2
inchikey BLCUNVBOKOFNOC-UHFFFAOYSA-N
inchikey YXAKYILEYDSWED-UHFFFAOYSA-N
inchikey BLCUNVBOKOFNOC-UHFFFAOYSA-N

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