Dimethyl ketal hydrolysis using water, 8-ring Def2-SVP, G = -576.644394 IRC

DOI: 10.14469/hpc/8034 Metadata

Created: 2021-03-29 06:37

Last modified: 2021-03-30 12:56

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 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB 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
inchi InChI=1S/C4H10O2.CH4O.2H2O/c1-4(2,5)6-3;1-2;;/h5H,1-3H3;2H,1H3;2*1H2
inchi InChI=1S/C4H9O.CH4O.2H2O.HO/c1-4(2)5-3;1-2;;;/h1-3H3;2H,1H3;2*1H2;1H
inchi InChI=1S/C4H10O2.CH4O.2H2O/c1-4(2,5)6-3;1-2;;/h5H,1-3H3;2H,1H3;2*1H2
inchikey RMRWCQHWFMQUTD-UHFFFAOYSA-N
inchikey DQYJSMMZUMFWKF-UHFFFAOYSA-N
inchikey RMRWCQHWFMQUTD-UHFFFAOYSA-N

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