ethanimidoperoxoic acid epoxidation of propene, Def2-TZVPPD/DCM/M062X TS for tautomeric proton transfer -402.094727

DOI: 10.14469/hpc/4790 Metadata

Created: 2018-11-11 09:34

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 512KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 9MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/4786 Ethanimidoperoxoic acid epoxidation of propene

Subject Keywords

KeywordValue
Gibbs_Energy -402.094727
inchi InChI=1S/C3H6.C2H5NO2/c1-3-2;1-2(3)5-4/h3H,1H2,2H3;3H2,1H3
inchikey ZWGQTKWGNQRQII-UHFFFAOYSA-N

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