DFT calculations for model systems for cycloaddition/cycloelimination reactions: N2 loss
DOI: 10.14469/hpc/5970 Metadata
Created: 2019-07-26 10:18
Last modified: 2019-08-26 15:10
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ts1-14.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts1-14(G=G=-1086.774664).log | 271KB | chemical/x-gaussian-log | Gaussian files |
| ts1-14.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2097 | Error |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C10H10ClN3O/c1-8(15)6-7-14(13-12)10-4-2-9(11)3-5-10/h2-6H,7H2,1H3 |
| inchikey | HJQABPKFJVHYDY-UHFFFAOYSA-N |