Benzene 5A1g UCCSD/Def2-SVP Kekule B2u mode = 1600 cm-1
DOI: 10.14469/hpc/6626 Metadata
Created: 2020-01-04 06:30
Last modified: 2020-01-06 07:44
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 | 531KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | 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/6624 | The singlet and open shell high-spin states of [4], [6] and [8]-annulenes and their Kekule vibrational modes |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -230.995805 |
| inchi | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H |
| inchikey | UHOVQNZJYSORNB-UHFFFAOYSA-N |