TS4, C-O cleavage -987.138094 (+23.5) 10.14469/hpc/1916 IRC 10.14469/hpc/1948 G3BJ
DOI: 10.14469/hpc/3428 Metadata
Created: 2017-12-11 20:41
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 32MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 4KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/3436 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle + D3BJ Dispersion. |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C7H17B2NO5.C2H4O2/c1-6(10-5)13-8(3)15-9(4,12)14-7(2)11;1-2(3)4/h10,12H,1-5H3;1H3,(H,3,4) |
inchikey | OZCKTIDEZBPBGM-UHFFFAOYSA-N |