CH3Cl(2-) wfn

DOI: 10.14469/hpc/2863 Metadata

Created: 2017-08-08 13:20

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 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 267KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 887KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 694 application/xml Optimised geometry
wavefunction.wfn 51KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/CH3.Cl/h1H3;
inchi InChI=1S/CH3Cl/c1-2/h1H3
inchi InChI=1S/CH3.Cl/h1H3;
inchikey JSQSXVJNSHAWCB-UHFFFAOYSA-N
inchikey NEHMKBQYUWJMIP-UHFFFAOYSA-N
inchikey JSQSXVJNSHAWCB-UHFFFAOYSA-N

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