Bergmann cyclisation (CH2)4 product, + 2H => Benzene, G = -232.172910
DOI: 10.14469/hpc/14578 Metadata
Created: 2024-08-21 06:49
Last modified: 2024-08-24 08:22
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| benzene.gjf | 809 | chemical/x-gaussian-input | Gaussian input file |
| benzene.log | 164KB | chemical/x-gaussian-log | Gaussian log file |
| benzene.fchk | 3MB | 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 | -232.172910 |
| inchi | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H |
| inchikey | UHOVQNZJYSORNB-UHFFFAOYSA-N |