[16] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a
DOI: 10.14469/hpc/7422 Metadata
Created: 2020-09-28 15:01
Last modified: 2020-10-07 09:51
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 | 625KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 21MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | 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 | -619.182911 |
| inchi | InChI=1S/C16H16/c1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1/h1-16H/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-,16-15- |
| inchikey | RDEIDWDSOWVJQA-WOSFXXCVSA-N |