imine-N oxide pi + DMDO IRC
DOI: 10.14469/hpc/1755 Metadata
Created: 2016-10-09 06:34
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 | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 3MB | 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/C3H6O2.CH3NO/c1-3(2)4-5-3;1-2-3/h1-2H3;2H,1H2 |
inchi | InChI=1S/C3H6O2.CH3NO/c1-3(2,4)5;1-2-3/h1-2H3;2H,1H2 |
inchikey | Try -H option for more information. |
inchikey | SOJDQLDZRAZJOD-UHFFFAOYSA-N |
inchikey | CBUOHBYKFUCCJX-UHFFFAOYSA-N |
inchikey | Try -H option for more information. |