Rappe, ring opening, (trans), TS2, Def2-TZVPP, G = -2880.747236, DDG = 1.7
DOI: 10.14469/hpc/11052 Metadata
Created: 2022-08-26 07:32
Last modified: 2024-10-20 14:31
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe3-2-3-2-3.gjf | 982 | chemical/x-gaussian-input | Gaussian input file |
| Rappe3-2-3-2-3.log | 243KB | chemical/x-gaussian-log | Gaussian log file |
| Rappe3.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/11051 | 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. TS2 pathway |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2880.747236 |
| inchi | InChI=1S/C4H6BrO2/c1-2-3(5)4(2,6)7/h2-3,6H,1H3/t2-,3-,4-/m0/s1 |
| inchikey | KONDBXHPEZASDZ-HZLVTQRSSA-N |