C2 synthesis, reactant

DOI: 10.14469/hpc/5603 Metadata

Created: 2019-05-04 07:25

Last modified: 2019-05-04 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 9KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 16MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB application/xml 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/C6H5.C2I.BF4/c1-2-4-6-5-3-1;1-2-3;2-1(3,4)5/h1-5H;;
inchi InChI=1S/C8H5BF4I/c1-2-14(13-9(10,11)12)8-6-4-3-5-7-8/h3-7H
inchi InChI=1S/C6H5.C2I.BF4/c1-2-4-6-5-3-1;1-2-3;2-1(3,4)5/h1-5H;;
inchikey OVWPRQPWIVFKPD-UHFFFAOYSA-N
inchikey FOKMWWFMEYPZKD-UHFFFAOYSA-N
inchikey OVWPRQPWIVFKPD-UHFFFAOYSA-N

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