Bergmann cyclisation, (Et)2 ==> TS3 cyclisation, G = -388.565590 (-621.280607)
DOI: 10.14469/hpc/14563 Metadata
Created: 2024-08-17 13:38
Last modified: 2024-08-17 17:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| EHAJOM-3-5-2-3-2-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| EHAJOM-3-5-2-3-2-2.log | 334KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 15MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | 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 | -388.565590 |
| inchi | InChI=1S/C10H13/c1-3-5-7-9-10-8-6-4-2/h7,9-10H,3-4H2,1-2H3 |
| inchikey | AEDQGWIDFJZDOJ-UHFFFAOYSA-N |