[20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry dianion saddle=3 G = -773.955853

DOI: 10.14469/hpc/7492 Metadata

Created: 2020-10-11 12:58

Last modified: 2020-10-18 07:28

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 348KB 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/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -773.955853
inchi InChI=1S/C20H20/c1-2-6-10-18-15-16-20-12-8-4-3-7-11-19(20)14-13-17(18)9-5-1/h1-20H/b2-1-,4-3-,9-5-,10-6-,11-7-,12-8-,14-13+,16-15+/t17-,18-,19-,20-/m1/s1
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-
inchi InChI=1S/C20H20/c1-2-6-10-18-15-16-20-12-8-4-3-7-11-19(20)14-13-17(18)9-5-1/h1-20H/b2-1-,4-3-,9-5-,10-6-,11-7-,12-8-,14-13+,16-15+/t17-,18-,19-,20-/m1/s1
inchikey SUFAUYKARBXKPW-ZHIPTZCJSA-N
inchikey IWULRFSYPDJWLT-BFPMXLNXSA-N

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