BrF3

DOI: 10.14469/hpc/2160 Metadata

Created: 2017-02-14 08:18

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 455 chemical/x-gaussian-input Gaussian input file
gaussian.log 319KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 340KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 538 chemical/x-cml Optimised geometry
wavefunction.wfn 109KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/BrF.2F/c1-2;;
inchi InChI=1S/BrF3/c2-1(3)4
inchi InChI=1S/BrF.2F/c1-2;;
inchikey PONIXUPTBDQQLI-UHFFFAOYSA-N
inchikey FQFKTKUFHWNTBN-UHFFFAOYSA-N
inchikey PONIXUPTBDQQLI-UHFFFAOYSA-N

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