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

DOI: 10.14469/hpc/7444 Metadata

Created: 2020-09-30 16:49

Last modified: 2020-09-30 17:00

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 444KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 12MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB 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 -464.290762
inchi InChI=1S/C12H12/c1-2-10-7-8-12-4-3-11(12)6-5-9(1)10/h1-12H/b6-5-,8-7+/t9-,10-,11-,12-/m0/s1
inchi InChI=1S/C12H12/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H/b2-1-,3-1+,4-2+,5-3?,6-4?,7-5-,8-6-,9-7?,10-8?,11-9-,12-10-,12-11+
inchi InChI=1S/C12H12/c1-2-10-7-8-12-4-3-11(12)6-5-9(1)10/h1-12H/b6-5-,8-7+/t9-,10-,11-,12-/m0/s1
inchikey KWULAWFQRPFWEH-YZELCEDGSA-N
inchikey ZZJIQSFQULKAGO-NKKKDSOWSA-N

Edit