[20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis Cs symmetry dianion saddle=3 G = -773.958736
DOI: 10.14469/hpc/7498 Metadata
Created: 2020-10-12 15:04
Last modified: 2020-10-18 07:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | 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 | 1MB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -773.958736 |
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+ |
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+ |
inchikey | SUFAUYKARBXKPW-YNDHQRLGSA-N |
inchikey | IWULRFSYPDJWLT-YZQNWMDSSA-N |