[12] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a saddle=2 NICS

DOI: 10.14469/hpc/7446 Metadata

Created: 2020-09-30 18:10

Last modified: 2020-10-03 14:16

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 55KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 19MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 0 application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/7440 Trimerous pericyclic reactions

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