Rappe Rearrangement. TS6a, trans, Def2-TZVPP, G = = -5456.528957 DG = 13.8, DDG = 4.3
DOI: 10.14469/hpc/11082 Metadata
Created: 2022-08-28 08:01
Last modified: 2025-03-27 14:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe-new-9-4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Rappe-new-9-4.log | 537KB | chemical/x-gaussian-log | Gaussian log file |
| Rappe4.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11181 | 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. TS6/7 homologue. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/11074 | Def2-SVPP basis |
| References | 10.14469/hpc/11077 | Def2-SVPP, IRC |
| References | 10.14469/hpc/11079 | Reactant |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -5456.528957 |
| inchi | InChI=1S/C6H7BrO.Br/c1-2-6(8)4-3-5-7;/h2-5H,1H3; |
| inchikey | XJGIXKRSIPQUBR-UHFFFAOYSA-N |