Rappe Rearrangement. Br(-) ωB97XD/Def2-TZVPP G = -2574.417150
DOI: 10.14469/hpc/15066 Metadata
Created: 2025-03-24 17:53
Last modified: 2025-05-11 07:03
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe4 2-5.gjf | 237 | chemical/x-gaussian-input | Gaussian input file |
| Rappe4 2-5.log | 25KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 176KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 243 | 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 | -5531.584023 |
| Gibbs_Energy | -5531.613291 |
| Gibbs_Energy | -5531.606075 |
| Gibbs_Energy | -5531.541949 |
| Gibbs_Energy | -5531.578041 |
| Gibbs_Energy | -5531.537772 |
| Gibbs_Energy | -5531.73237 |
| Gibbs_Energy | -5531.606075 |
| Gibbs_Energy | -2574.417150 |
| inchi | InChI=1S/Br |
| inchikey | WKBOTKDWSSQWDR-UHFFFAOYSA-N |