[20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a saddle=3

DOI: 10.14469/hpc/7456 Metadata

Created: 2020-10-03 14:09

Last modified: 2020-10-03 15:00

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 681KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 33MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/7440 Trimerous pericyclic reactions

Subject Keywords

KeywordValue
Gibbs_Energy -774.015634
inchi InChI=1S/C20H20/c1-2-4-6-8-10-12-14-16-18-20-19-17-15-13-11-9-7-5-3-1/h1-20H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5+,8-6+,9-7-,10-8?,11-9+,12-10-,13-11-,14-12?,15-13+,16-14+,17-15-,18-16-,19-17-,20-18-,20-19-
inchikey SUFAUYKARBXKPW-ONUHPNALSA-N

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