Rappe, Product 3, G = -5379.196842
DOI: 10.14469/hpc/15069 Metadata
Created: 2025-03-24 18:09
Last modified: 2025-05-08 07:34
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 | 892 | chemical/x-gaussian-input | Gaussian input file |
| Rappe4 2-5.log | 510KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | 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 | -5379.196842 |
| Gibbs_Energy | -5531.569244 |
| inchi | InChI=1S/C4H5Br2O/c1-4(8-6)2(5)3(4)7/h2H,1H3/t2-,4+/m1/s1 |
| inchi | InChI=1S/C4H5BrO.Br/c1-2-3(5)4(2)6;/h2-3H,1H3;/t2-,3+;/m1./s1 |
| inchikey | IPPMTUDIVQXKFU-FONMRSAGSA-N |
| inchikey | IMDMULBZHXFDPA-MUWMCQJSSA-N |