Michael 1,4 addition, G = TS2, C-C formation, wB97XD/Def2-TZVPP with one formyl group removed G = -402.192661 IRC

DOI: 10.14469/hpc/7040 Metadata

Created: 2020-03-26 06:17

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 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 6MB 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
inchi InChI=1S/C5H8O2.H3N/c6-4-2-1-3-5-7;/h2,4-6H,1,3H2;1H3/b4-2+;
inchi InChI=1S/C3H4O.C2H3O.H4N/c1-2-3-4;1-2-3;/h2-3H,1H2;2H,1H2;1H4
inchi InChI=1S/C5H8O2.H3N/c6-4-2-1-3-5-7;/h2,4-6H,1,3H2;1H3/b4-2+;
inchikey OFBZARQRAJDQGF-VEELZWTKSA-N
inchikey KCKFPICWONALIA-UHFFFAOYSA-N
inchikey OFBZARQRAJDQGF-VEELZWTKSA-N

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