Imine + peracetic acid, pi attack zwitterion freq
DOI: 10.14469/hpc/1661 Metadata
Created: 2016-09-22 06:54
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 | 1KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 76KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 0 | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C2H3O2.CH4NO/c1-2(3)4;1-2-3-1/h1H3;1-2H2 |
inchikey | LVPSYMLMGFPAKH-UHFFFAOYSA-N |