Rappe Rearrangement. HBr, wB97XD/Def2-TZVPP G = -2574.836655
DOI: 10.14469/hpc/15078 Metadata
Created: 2025-03-26 05:30
Last modified: 2025-03-27 14:21
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe-HBr.gjf | 301 | chemical/x-gaussian-input | Gaussian input file |
| Rappe-HBr.log | 68KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 244KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 384 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15063 | Rappe Rearrangement. The origin of cis-stereoselectivity in the conversion of 2,3-dibromo-2-methyl-cyclopropan-1-one to (Z)-but-2-enoic acid. Products and Thermochemistry of overall reaction |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2574.836655 |
| inchi | InChI=1S/BrH/h1H |
| inchikey | CPELXLSAUQHCOX-UHFFFAOYSA-N |