Dimethyl ketal hydrolysis using water, TS3, G = -576.676232 → -576.682927
DOI: 10.14469/hpc/8030 Metadata
Created: 2021-03-28 14:44
Last modified: 2021-04-05 18:00
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 | 2MB | 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' |
| ketal-TS3-576.682927.log | 1MB | chemical/x-gaussian-log | Gaussian log file, H-bond isomer |
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 | -576.676232 |
| inchi | InChI=1S/C3H7O.2CH4O.H2O.HO/c1-3(2)4;2*1-2;;/h4H,1-2H3;2*2H,1H3;1H2;1H |
| inchikey | KPTYQWIOJRALLT-UHFFFAOYSA-N |