A3
DOI: 10.14469/hpc/2643 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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 44MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 5KB | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 1MB | 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/C16H24/c1-15(2,3)13-11-9-7-8-10-12-14(13)16(4,5)6/h7-12H,1-6H3/b8-7-,9-7-,10-8-,11-9-,12-10-,13-11?,14-12?,14-13- |
inchikey | ALVAVAAXEYLJNQ-PDJUMLLLSA-N |