Dimethyl ketal hydrolysis using water, 8-ring ketal to enol TS1 Def2-TZVPPD, G = -577.351147
DOI: 10.14469/hpc/8053 Metadata
Created: 2021-04-01 08:10
Last modified: 2021-04-01 11:23
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 | 1MB | 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 | -577.351147 |
| inchi | InChI=1S/C4H9O.CH4O.2H2O.HO/c1-4(2)5-3;1-2;;;/h1-3H3;2H,1H3;2*1H2;1H |
| inchikey | DQYJSMMZUMFWKF-UHFFFAOYSA-N |