Rappe, ring opening, cis, Na(+).4H2O, Def2-TZVPP, TS2, -3348.764479 (GS -3348.782147), DG = 11.1, DDG = 2.1
DOI: 10.14469/hpc/10946 Metadata
Created: 2022-08-19 12:42
Last modified: 2024-10-20 14:30
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe3-6-2-2-2-3-9.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Rappe3-6-2-2-2-3-9.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 14MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | 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 | -3348.764479 |
| inchi | InChI=1S/C4H6BrO2.Na.4H2O/c1-2-3(5)4(2,6)7;;;;;/h2-3,6H,1H3;;4*1H2/t2-,3+,4-;;;;;/m1...../s1 |
| inchikey | VYIPQKZBGVCDKB-XYATZUAISA-N |