o-Cl phenylboronic acid trimer
DOI: 10.14469/hpc/3149 Metadata
Created: 2017-10-06 10:23
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
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
DOI | Description |
---|---|
10.14469/hpc/3154 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for boronic acid - boroxine equilibria |
Subject Keywords
Keyword | Value |
---|---|
inchikey | IEJJLHFBPBRNGO-UHFFFAOYSA-N |