ALOVOO
DOI: 10.14469/hpc/1966 Metadata
Created: 2016-12-05 10:52
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 | 640KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | 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 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | http://doi.org/10.5517/CCDC.CSD.CC1LJSWS | ALOVOO |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C10H12O2/c11-9-3-1-7(5-9)8-2-4-10(12)6-8/h1-6H2/b8-7+ |
| inchikey | IREPCHMLHSGHTB-BQYQJAHWSA-N |