C18 CCSD/6-311G(d) SCF=11 Kekule mode = -4310 cm-1
DOI: 10.14469/hpc/6075 Metadata
Created: 2019-09-01 06:46
Last modified: 2019-09-01 07:00
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 | 303KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | 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/6038 | Cyclo[18]carbon: The Kekule vibration calculated |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -683.363725 |
| inchi | InChI=1S/C18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1 |
| inchikey | GPWDPLKISXZVIE-UHFFFAOYSA-N |