ClF3 Def2-TZVPP WFN

DOI: 10.14469/hpc/3300 Metadata

Created: 2017-11-25 16:31

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 453 chemical/x-gaussian-input Gaussian input file
gaussian.log 101KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 839KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 590 application/xml Optimised geometry
wavefunction.wfn 86KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/ClF.2F/c1-2;;
inchi InChI=1S/ClF3/c2-1(3)4
inchi InChI=1S/ClF.2F/c1-2;;
inchikey LWCSGONZUGPMHI-UHFFFAOYSA-N
inchikey JOHWNGGYGAVMGU-UHFFFAOYSA-N
inchikey LWCSGONZUGPMHI-UHFFFAOYSA-N

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