TS2 C-O cleavage, -1006.488840 (+23.2) 10.14469/hpc/3184, IRC 10.14469/hpc/3194
DOI: 10.14469/hpc/3184 Metadata
Created: 2017-10-14 17:01
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 | 963KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 37MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 5KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/3188 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle with additional amine forming B-N-B bridge to replace B-O-B bridge. |
Subject Keywords
Keyword | Value |
---|---|
inchikey | DDJNHZCVNMXUOE-UHFFFAOYSA-N |