Benzene 7A1g UCCSD/Def2-SVP Kekule B2u mode = 1361 cm-1
DOI: 10.14469/hpc/6632 Metadata
Created: 2020-01-04 10:10
Last modified: 2020-01-06 07:44
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| benzene-heptet.fchk | 1MB | chemical/x-gaussian-checkpoint | Gaussian formatted checkpoint file |
| benzene-heptet-fc-light-H.log | 51KB | chemical/x-gaussian-log | Gaussian output, light hydrogens |
| benzene-heptet-1361.log | 373KB | chemical/x-gaussian-log | Gaussian output |
| benzene-heptet-fc.gjf | 274 | chemical/x-gaussian-input | Gaussian input file |
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 |
|---|---|
| inchi | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H |
| inchikey | UHOVQNZJYSORNB-UHFFFAOYSA-N |