DFT calculations for model systems for cycloaddition/cycloelimination reactions: Triazolines
DOI: 10.14469/hpc/5969 Metadata
Created: 2019-07-26 10:13
Last modified: 2019-08-26 17:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Luis Casarrubios
Description
Gaussian calculations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| triaz15b.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| triaz15b.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| triaz15.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| triaz15b(-1086.824786).log | 347KB | chemical/x-gaussian-log | Gaussian files |
| triaz14-b.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| triaz15(-1086.825366).log | 272KB | chemical/x-gaussian-log | Gaussian files |
| triaz15.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| triaz14-a.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| triaz14-b(-1086.826259).log | 272KB | chemical/x-gaussian-log | Gaussian files |
| triaz14-b.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| triaz14-a.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| triaz14-a(-1086.824426).log | 272KB | chemical/x-gaussian-log | 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)10-6-14(13-12-10)9-4-2-8(11)3-5-9/h2-5,10H,6H2,1H3/t10-/m1/s1 |
| inchi | InChI=1S/C10H10ClN3O/c1-7(15)10-6-12-13-14(10)9-4-2-8(11)3-5-9/h2-5,10H,6H2,1H3/t10-/m0/s1 |
| inchi | InChI=1S/C10H10ClN3O/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9/h2-5,10H,6H2,1H3/t10-/m1/s1 |
| inchi | InChI=1S/C10H10ClN3O/c1-7(15)10-6-12-13-14(10)9-4-2-8(11)3-5-9/h2-5,10H,6H2,1H3/t10-/m0/s1 |
| inchikey | XSCUEYGNNQEFPO-SNVBAGLBSA-N |
| inchikey | IZRSTDVABBBWJG-JTQLQIEISA-N |
| inchikey | XSCUEYGNNQEFPO-SNVBAGLBSA-N |