[20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans C2 symmetry dianion saddle=1 G = -773.955203
DOI: 10.14469/hpc/7488 Metadata
Created: 2020-10-10 21:01
Last modified: 2020-10-18 07:28
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 | 348KB | 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/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -773.955203 |
| inchi | InChI=1S/C20H20/c1-2-6-10-18-15-16-20-12-8-4-3-7-11-19(20)14-13-17(18)9-5-1/h1-20H/b2-1-,4-3-,9-5-,10-6-,11-7-,12-8-,14-13+,16-15+/t17-,18-,19-,20-/m1/s1 |
| inchikey | IWULRFSYPDJWLT-BFPMXLNXSA-N |