[12] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a wfn
DOI: 10.14469/hpc/7442 Metadata
Created: 2020-09-30 16:33
Last modified: 2020-09-30 17:00
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 | 40KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 11MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | application/xml | Optimised geometry |
| wavefunction.wfn | 580KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C12H12/c1-2-4-6-8-12-10-9-11(12)7-5-3-1/h1-12H/b3-1+,4-2?,7-5-,8-6+/t11-,12-/m1/s1 |
| inchikey | WLSSMCKQCWBRFD-RRVGRYKYSA-N |