Dimethyl ketal hydrolysis , 8-ring ketal to enol TS1 hydroxyl anion, G = -576.158259
DOI: 10.14469/hpc/8056 Metadata
Created: 2021-04-02 06:34
Last modified: 2021-04-06 08:57
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 981KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/8071 | Dimethyl ketal hydrolysis catalysed by hydroxide and hydronium ions |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -576.158259 |
| inchi | InChI=1S/C5H11O2.3H2O/c1-5(2,6-3)7-4;;;/h1H2,2-4H3;3*1H2 |
| inchikey | CUGPJHPKNXPTAY-UHFFFAOYSA-N |