Cyclohexadienyl radical C2v G b3lyp+GD3+BJ, G = -232.824877
DOI: 10.14469/hpc/14567 Metadata
Created: 2024-08-17 17:31
Last modified: 2024-08-17 18:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| PhH-2.gjf | 889 | chemical/x-gaussian-input | Gaussian input file |
| PhH-2.log | 213KB | chemical/x-gaussian-log | Gaussian log file |
| PhH.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14546 | Mechanism of the Masamune-Bergman reaction |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -232.824877 |
| inchi | InChI=1S/C6H7/c1-2-4-6-5-3-1/h1-5H,6H2 |
| inchikey | VJQDEOZWPXFDIK-UHFFFAOYSA-N |