BrMe3 wfn

DOI: 10.14469/hpc/3250 Metadata

Created: 2017-11-11 16:17

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 977 chemical/x-gaussian-input Gaussian input file
gaussian.log 21KB 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 152KB chemical/x-gaussian-wavefunction 'Wavefunction'
Brme3_bas.gjf 2KB 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/CH3Br.2CH3/c1-2;;/h1H3;2*1H3
inchi InChI=1S/C3H9Br/c1-4(2)3/h1-3H3
inchi InChI=1S/CH3Br.2CH3/c1-2;;/h1H3;2*1H3
inchikey XXNZVPBFMFNRNE-UHFFFAOYSA-N
inchikey BKEOXUSOEGMVTL-UHFFFAOYSA-N
inchikey XXNZVPBFMFNRNE-UHFFFAOYSA-N

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