DFT calculations for model systems for cycloaddition/cycloelimination reactions: Diazocompound
DOI: 10.14469/hpc/5974 Metadata
Created: 2019-07-26 10:29
Last modified: 2019-07-26 11:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Luis Casarrubios
Description
Gaussian 16 Calculations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| diazocomp.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| diazocomp.log | 266KB | chemical/x-gaussian-log | Gaussian files |
| diazocomp.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5966 | DFT calculations for model systems for cycloaddition/cycloelimination reactions |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C10H10ClN3O/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9/h2-5,13H,6H2,1H3 |
| inchikey | SDMBPILUSQGXAG-UHFFFAOYSA-N |