[10]-annulene, two electrocyclisations or one cycloaddition? Exo, WFN

DOI: 10.14469/hpc/7428 Metadata

Created: 2020-09-29 13:59

Last modified: 2020-09-30 12:18

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 38KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 8MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB application/xml Optimised geometry
wavefunction.wfn 406KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/7440 Trimerous pericyclic reactions

Subject Keywords

KeywordValue
inchi InChI=1S/C10H10/c1-2-4-6-8-10-9-7-5-3-1/h1-10H/b2-1-,3-1+,4-2+,5-3?,6-4?,7-5-,8-6-,9-7?,10-8?,10-9-
inchikey ZYRKBGIIBMTQHN-BCHOVDBOSA-N

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