Bergmann cyclisation, (CH2)5 product G = -426.082978 (-659.413969)
DOI: 10.14469/hpc/14560 Metadata
Created: 2024-08-17 09:42
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 |
|---|---|---|---|
| bergmann-(CH2)5-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| bergmann-(CH2)5-2.log | 448KB | chemical/x-gaussian-log | Gaussian log file |
| EHAJOM.fchk | 17MB | 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 | -426.082978 |
| inchi | InChI=1S/C11H12/c1-2-6-10-8-4-5-9-11(10)7-3-1/h4-5H,1-3,6-7H2 |
| inchikey | CKSMNTDYKJZYDO-UHFFFAOYSA-N |