Michael 1,4 addition, G = TS2, C-C formation, wB97XD/Def2-TZVPP G = -515.542243 DG = 16.3

DOI: 10.14469/hpc/7031 Metadata

Created: 2020-03-24 08:55

Last modified: 2020-03-25 08:50

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 702KB 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/7027 The mechanism of Michael 1,4 Nucleophilic addition: a computationally derived reaction pathway.

Subject Keywords

KeywordValue
Gibbs_Energy -515.542243
inchi InChI=1S/C3H3O2.C3H4O.H4N/c4-2-1-3-5;1-2-3-4;/h1-3H;2-3H,1H2;1H4
inchikey IKZFGTCAFAUWRT-UHFFFAOYSA-N

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