[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
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 | 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
| DOI | Description |
|---|---|
| 10.14469/hpc/7440 | Trimerous pericyclic reactions |
Subject Keywords
| Keyword | Value |
|---|---|
| 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 |