Bergmann cyclisation, (Et)2, reactant C2, G =-388.018001 (-621.348992)
DOI: 10.14469/hpc/14554 Metadata
Created: 2024-08-16 17:35
Last modified: 2024-08-17 08:36
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| bergmann-(Et)2-3-2-2-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| bergmann-(Et)2-3-2-2-3.log | 446KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 9MB | 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 | -388.018001 |
| inchi | InChI=1S/C10H12/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-4H2,1-2H3/b10-9- |
| inchikey | KTKOCHUTDJYUSL-KTKRTIGZSA-N |