Dimethyl ketal hydrolysis using water, reactant ketal + water, Def2-TZVPPD, G = -577.409801
DOI: 10.14469/hpc/8054 Metadata
Created: 2021-04-01 11:12
Last modified: 2021-04-01 12:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 19MB | 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/8043 | A computational mechanism for the aqueous hydrolysis of a ketal to a ketone and alcohol. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -577.409801 |
| inchi | InChI=1S/C5H12O2.3H2O/c1-5(2,6-3)7-4;;;/h1-4H3;3*1H2 |
| inchi | InChI=1S/C5H18O5/c1-5(2,7-3)10(4)13-9-12-8-11-6/h6,8-9H,1-4H3 |
| inchi | InChI=1S/C5H12O2.3H2O/c1-5(2,6-3)7-4;;;/h1-4H3;3*1H2 |
| inchikey | WOLAYXWLTCTWMY-UHFFFAOYSA-N |
| inchikey | PSSYBSWQIDPHNV-UHFFFAOYSA-N |