FAZWIM (long C=C bond?)

DOI: 10.14469/hpc/1960 Metadata

Created: 2016-12-01 20:57

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 29MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/C12H10.2C5H5.2Fe/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-4-5-3-1;;/h1-10H;2*1-5H;;
inchikey NDKNMNNNZDRFGT-UHFFFAOYSA-N

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