[10]-annulene, two electrocyclisations or one cycloaddition? Endo G = -386.903873
DOI: 10.14469/hpc/7426 Metadata
Created: 2020-09-29 13:39
Last modified: 2020-09-30 12:20
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 278KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 2KB | 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 | -386.903873 |
| inchi | InChI=1S/C10H10/c1-2-4-6-8-10-9-7-5-3-1/h1-10H/b2-1-,3-1+,4-2+,5-3?,6-4?,7-5-,8-6-,9-7?,10-8?,10-9- |
| inchikey | ZYRKBGIIBMTQHN-BCHOVDBOSA-N |