MeB(NHMe)2 + RCO2H TS TZVPP + PT reactant
DOI: 10.14469/hpc/707 Metadata
Created: 2016-07-05 13:14
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 735KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 3KB | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/3143 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for catalysts having only one boron atom. |
Subject Keywords
Keyword | Value |
---|---|
inchikey | HTVLRSRHGHMOGF-UHFFFAOYSA-N |