C2 synthesis, C2 optimisation to reactant pentaF E=-1526.36998255

DOI: 10.14469/hpc/5637 Metadata

Created: 2019-05-16 08:41

Last modified: 2019-05-16 09:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 8KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 0 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
Gibbs_Energy -1526.352799
inchi InChI=1S/C6F5.C2I.BF4/c7-2-1-3(8)5(10)6(11)4(2)9;1-2-3;2-1(3,4)5
inchikey OPHYIWAKKWYBQB-UHFFFAOYSA-N

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