Rappe product 5, cis alkenoic acid, G = -306.453670, DG = 2.1 kcal/mol
DOI: 10.14469/hpc/15072 Metadata
Created: 2025-03-25 06:45
Last modified: 2025-05-08 07:46
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TS2-cis-IRC-product.gjf | 900 | chemical/x-gaussian-input | Gaussian input file |
| TS2-cis-IRC-product.log | 805KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | 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 | -306.453670 |
| Gibbs_Energy | -5531.73237 |
| inchi | InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2- |
| inchikey | LDHQCZJRKDOVOX-IHWYPQMZSA-N |