IMe5 WFN

DOI: 10.14469/hpc/3236 Metadata

Created: 2017-11-09 09:03

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 351KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB application/xml Optimised geometry
wavefunction.wfn 310KB chemical/x-gaussian-wavefunction 'Wavefunction'
IMe5_bas.gjf 3KB chemical/x-gaussian-input ELF analysis

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.4CH3/c1-2;;;;/h1H3;4*1H3
inchi InChI=1S/C5H15I/c1-6(2,3,4)5/h1-5H3
inchi InChI=1S/CH3I.4CH3/c1-2;;;;/h1H3;4*1H3
inchikey JHXUVGRCWUCALR-UHFFFAOYSA-N
inchikey GVKTVECFNUTCBN-UHFFFAOYSA-N
inchikey JHXUVGRCWUCALR-UHFFFAOYSA-N

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