IF3, ECP basis Def2-TZVPP output=wfx

DOI: 10.14469/hpc/2163 Metadata

Created: 2017-02-15 08:33

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 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 80KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 524KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 537 chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/FI.2F/c1-2;;
inchi InChI=1S/F3I/c1-4(2)3
inchi InChI=1S/FI.2F/c1-2;;
inchikey CDUGJCFJABZIBF-UHFFFAOYSA-N
inchikey VJUJMLSNVYZCDT-UHFFFAOYSA-N
inchikey CDUGJCFJABZIBF-UHFFFAOYSA-N

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