Rappe Rearrangement. GS for TS7, trans, Def2-TZVPP, G = -2958.158253
DOI: 10.14469/hpc/11202 Metadata
Created: 2022-09-23 08:32
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 |
|---|---|---|---|
| checkpoint-2-5.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-2-5.log | 535KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-2.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. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2958.158253 |
| inchi | InChI=1S/C6H8BrO2/c1-4-5(7)2-3-6(4,8)9/h2-5,8H,1H3/t4-,5+,6+/m1/s1 |
| inchikey | CXFGSVNFEIBNNG-SRQIZXRXSA-N |