Bergmann cyclisation, (CH2)3 => + H atom = Int1, G = -348.082812 (-580.797829) + 5.4 higher than TS
DOI: 10.14469/hpc/14544 Metadata
Created: 2024-08-13 20:18
Last modified: 2024-08-17 07:46
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| EHAJOM-6.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| EHAJOM-6.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | 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 | -348.082812 |
| inchi | InChI=1S/C9H9/c1-2-4-6-8-9-7-5-3-1/h1-3H,6,8-9H2 |
| inchikey | MSFOTAKNIQLYCP-UHFFFAOYSA-N |