Dimethyl ketal hydrolysis using hydroxide anion + 4H2O, IRC

DOI: 10.14469/hpc/8055 Metadata

Created: 2021-04-01 13:24

Last modified: 2021-04-06 08:57

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/8071 Dimethyl ketal hydrolysis catalysed by hydroxide and hydronium ions

Subject Keywords

KeywordValue
inchi InChI=1S/C5H12O2.4H2O.HO/c1-5(2,6-3)7-4;;;;;/h1-4H3;4*1H2;1H
inchi InChI=1S/C4H9O.CH3O.4H2O.HO/c1-4(2)5-3;1-2;;;;;/h1-3H3;1H3;4*1H2;1H
inchi InChI=1S/C5H12O2.4H2O.HO/c1-5(2,6-3)7-4;;;;;/h1-4H3;4*1H2;1H
inchikey LMZICDHEMYUETC-UHFFFAOYSA-N
inchikey NUKXZAIFOHEQSS-UHFFFAOYSA-N
inchikey LMZICDHEMYUETC-UHFFFAOYSA-N

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