Rappe, TS1a, cyclopropyl ring closure, cis Def2-TZVPP G = -5379.163716
DOI: 10.14469/hpc/10996 Metadata
Created: 2022-08-23 12:12
Last modified: 2025-05-08 07:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe4 2.gjf | 933 | chemical/x-gaussian-input | Gaussian input file |
| Rappe4 2.log | 368KB | chemical/x-gaussian-log | Gaussian log file |
| Rappe4.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/11036 | 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. TS1 pathway forming cyclopropanone. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/11009 | IRC |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -5379.163716 |
| Gibbs_Energy | -5531.536118 |
| inchi | InChI=1S/C4H5BrO.Br/c1-2-4(6)3-5;/h2-3H,1H3; |
| inchikey | WCZQQSIPXZHWMT-UHFFFAOYSA-N |