Dimethyl ketal hydrolysis using water, reactant ketal + water, G = -576.712564

DOI: 10.14469/hpc/8042 Metadata

Created: 2021-03-30 12:39

Last modified: 2021-04-01 06:15

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 353KB 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

DOIDescription
10.14469/hpc/8043 A computational mechanism for the aqueous hydrolysis of a ketal to a ketone and alcohol.

Subject Keywords

KeywordValue
Gibbs_Energy -576.712564
inchi InChI=1S/C5H12O2.3H2O/c1-5(2,6-3)7-4;;;/h1-4H3;3*1H2
inchikey PSSYBSWQIDPHNV-UHFFFAOYSA-N

Edit