Rappe Rearrangement. Water, ωB97XD/Def2-TZVPP G = -76.444400
DOI: 10.14469/hpc/15068 Metadata
Created: 2025-03-24 18:08
Last modified: 2025-05-10 17:51
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe-cis-3-2.gjf | 353 | chemical/x-gaussian-input | Gaussian input file |
| Rappe-cis-3-2.log | 80KB | chemical/x-gaussian-log | Gaussian log file |
| Rappe4.fchk | 232KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 523 | 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 | -5531.536118 |
| Gibbs_Energy | -5531.569244 |
| Gibbs_Energy | -5531.613291 |
| Gibbs_Energy | -5531.606075 |
| Gibbs_Energy | -5531.537772 |
| Gibbs_Energy | -76.444400 |
| Gibbs_Energy | -5531.55689 |
| Gibbs_Energy | -5531.73237 |
| Gibbs_Energy | -5531.577477 |
| inchi | InChI=1S/H2O/h1H2 |
| inchikey | XLYOFNOQVPJJNP-UHFFFAOYSA-N |