Fe hextet

Fe hextet

DOI: 10.14469/hpc/2676 Metadata

Created: 2017-06-18 17:24

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 924 chemical/x-gaussian-input Gaussian input file
gaussian.log 354KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 9MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/C2H4N2.3ClH.Fe/c3-1-2-4;;;;/h1-4H;3*1H;/q-2;;;;+5/p-3/b2-1-;;;;
inchikey QDOGVVRXWPMLSK-SQDRRJMKSA-K

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