[12] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a saddle=2 NICS
DOI: 10.14469/hpc/7446 Metadata
Created: 2020-09-30 18:10
Last modified: 2020-10-03 14:16
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 | 55KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 19MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 0 | 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 |