B2

DOI: 10.14469/hpc/2645 Metadata

Created: 2017-06-08 08:10

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 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

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/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-ZIRCNLMRSA-N

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