C10 MP3/Def2-TZVPP Kekule mode = -1946 cm-1
DOI: 10.14469/hpc/6085 Metadata
Created: 2019-09-02 07:53
Last modified: 2019-09-02 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 952 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 197KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 0 | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 1KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6069 | Cyclo[14]carbon, cyclo[10]carbon and cyclo[6]carbon: The Kekule vibrations calculated. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -379.773119 |
| inchi | InChI=1S/C10/c1-2-4-6-8-10-9-7-5-3-1 |
| inchi | InChI=1S/C10H2/c1-2-4-6-8-10-9-7-5-3-1/h1,10H |
| inchikey | WECCCDDGRWMKBX-UHFFFAOYSA-N |
| inchikey | CMAYYOYGHKCVFL-UHFFFAOYSA-N |