SN2 WFN
DOI: 10.14469/hpc/3307 Metadata
Created: 2017-11-26 08:28
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 | 368 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 103KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 531KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 531 | application/xml | Optimised geometry |
| wavefunction.wfn | 47KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3316 | FAIR data for Hypervalence and octet-expansion in trimethylene-λ6-sulfane and related species |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/N2S/c1-3-2 |
| inchikey | XZQWWUAVTPAKID-UHFFFAOYSA-N |