o-Cl phenylboronic acid trimer

DOI: 10.14469/hpc/3149 Metadata

Created: 2017-10-06 10:23

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 5MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 61MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 6KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3154 A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for boronic acid - boroxine equilibria

Subject Keywords

KeywordValue
inchikey IEJJLHFBPBRNGO-UHFFFAOYSA-N

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