[18] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+2s, endo saddle=2
DOI: 10.14469/hpc/7459 Metadata
Created: 2020-10-05 06:36
Last modified: 2020-10-06 09:52
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 | 785KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 27MB | 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 | -696.599930 |
| inchi | InChI=1S/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H/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-,18-17- |
| inchikey | STQWAGYDANTDNA-MKMCRZQNSA-N |