imine-N oxide pi + DMDO
DOI: 10.14469/hpc/1757 Metadata
Created: 2016-10-09 06:35
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 | 823KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 2KB | 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/C4H9NO3/c1-4(2,6)8-3-5-7/h5H,3H2,1-2H3 |
| inchi | InChI=1S/C3H6O2.CH3NO/c1-3(2,4)5;1-2-3/h1-2H3;2H,1H2 |
| inchi | InChI=1S/C4H9NO3/c1-4(2,6)8-3-5-7/h5H,3H2,1-2H3 |
| inchikey | QSTXBOIDWQTKEW-UHFFFAOYSA-N |
| inchikey | Try -H option for more information. |
| inchikey | QSTXBOIDWQTKEW-UHFFFAOYSA-N |
| inchikey | CBUOHBYKFUCCJX-UHFFFAOYSA-N |