TS1 stable
DOI: 10.14469/hpc/2647 Metadata
Created: 2017-06-08 09:41
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 | 34KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 5MB | 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/2640 | Refereeing data for article PNAS MS# 2017-09586P entitled "A New Structure for Cyclooctatetraene" |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7+ |
inchikey | KDUIUFJBNGTBMD-IOWMGQGNSA-N |