Bergmann cyclisation (CH2)4 product, + 2H G = -388.154958 (-620.327868)
DOI: 10.14469/hpc/14579 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 |
|---|---|---|---|
| EHAJOM-7-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| EHAJOM-7-2.log | 343KB | 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 | -388.154958 |
| inchi | InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2 |
| inchikey | CXWXQJXEFPUFDZ-UHFFFAOYSA-N |