A2
DOI: 10.14469/hpc/2642 Metadata
Created: 2017-06-08 08:09
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 | 369KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 14MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 2KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 444KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2640 | Refereeing data for article PNAS MS# 2017-09586P entitled "A New Structure for Cyclooctatetraene" |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C10H12/c1-9-7-5-3-4-6-8-10(9)2/h3-8H,1-2H3/b4-3-,5-3-,6-4-,7-5-,8-6-,9-7-,10-8-,10-9- |
| inchikey | YPTUACJIJAJXGU-XEXHGLEBSA-N |