Michael 1,4 addition, G = TS2, C-C formation, wB97XD/Def2-TZVPP with methoxy replacing formyl G = -516.691914

DOI: 10.14469/hpc/7039 Metadata

Created: 2020-03-26 06:15

Last modified: 2020-03-27 05:51

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 693KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 10MB 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/7027 The mechanism of Michael 1,4 Nucleophilic addition: a computationally derived reaction pathway.

Subject Keywords

KeywordValue
Gibbs_Energy -516.691914
inchi InChI=1S/C3H5O2.C3H4O.H4N/c1-5-3-2-4;1-2-3-4;/h2-3H,1H3;2-3H,1H2;1H4
inchikey ZDRWWWOMZZKYFN-UHFFFAOYSA-N

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