Reactant 2nd cycle -796.998813 (+14.1) 10.14469/hpc/1601
DOI: 10.14469/hpc/1601 Metadata
Created: 2016-09-12 18:06
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 | 17MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 5KB | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/1621 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for three amine cycle. |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C5H19B2N3O.C2H4O2.H2O/c1-6(8-3)11-7(2,9-4)10-5;1-2(3)4;/h8-9H,10H2,1-5H3;1H3,(H,3,4);1H2 |
inchikey | FSKBCXKFWSAZMQ-UHFFFAOYSA-N |