A3

DOI: 10.14469/hpc/2643 Metadata

Created: 2017-06-08 08:09

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/2640 Refereeing data for article PNAS MS# 2017-09586P entitled "A New Structure for Cyclooctatetraene"

Subject Keywords

KeywordValue
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

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