Ne2 1.45

DOI: 10.14469/hpc/3543 Metadata

Created: 2017-12-28 07:48

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 296 chemical/x-gaussian-input Gaussian input file
gaussian.log 14KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 239KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 309 application/xml Optimised geometry
wavefunction.wfn 20KB 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/2Ne
inchi InChI=1S/Ne2/c1-2
inchi InChI=1S/2Ne
inchikey ZRZJJBXQJGWYKO-UHFFFAOYSA-N
inchikey AOYLJFJXTMPVQU-UHFFFAOYSA-N
inchikey ZRZJJBXQJGWYKO-UHFFFAOYSA-N

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