IMe7 NBO

DOI: 10.14469/hpc/3251 Metadata

Created: 2017-11-12 07:19

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 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 271KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB 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/3252 VSEPR Theory: Octet-busting or not with trimethyl chlorine, ClMe3.

Subject Keywords

KeywordValue
inchi InChI=1S/CH3I.6CH3/c1-2;;;;;;/h1H3;6*1H3
inchi InChI=1S/C7H21I/c1-8(2,3,4,5,6)7/h1-7H3
inchi InChI=1S/CH3I.6CH3/c1-2;;;;;;/h1H3;6*1H3
inchikey JZQVPUPZPXLFLO-UHFFFAOYSA-N
inchikey BOHLYPFLDPKUPG-UHFFFAOYSA-N
inchikey JZQVPUPZPXLFLO-UHFFFAOYSA-N

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