ClMe3 WFN

DOI: 10.14469/hpc/3242 Metadata

Created: 2017-11-10 07:44

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 969 chemical/x-gaussian-input Gaussian input file
gaussian.log 20KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 94KB chemical/x-gaussian-wavefunction 'Wavefunction'
ClMe3_bas.gjf 2KB chemical/x-gaussian-input ELF basin 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/CH3Cl.2CH3/c1-2;;/h1H3;2*1H3
inchi InChI=1S/C3H9Cl/c1-4(2)3/h1-3H3
inchi InChI=1S/CH3Cl.2CH3/c1-2;;/h1H3;2*1H3
inchikey VRPUFPQHOVNAEN-UHFFFAOYSA-N
inchikey FZGRPBJBMUNMQH-UHFFFAOYSA-N
inchikey VRPUFPQHOVNAEN-UHFFFAOYSA-N

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