Michael 1,4 addition, Reactant wB97XD/Def2-TZVPP with one formyl group replaced by cyano G = -494.491432

DOI: 10.14469/hpc/7077 Metadata

Created: 2020-03-28 06:28

Last modified: 2020-03-29 14:49

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 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 8MB 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 -494.491432
inchi InChI=1S/C3H3NO.C3H4O.H3N/c4-2-1-3-5;1-2-3-4;/h3H,1H2;2-3H,1H2;1H3
inchi InChI=1S/C6H10N2O2/c1-2-3-10-12-8-11-6(4-7)5-9/h2-3,5-6H,1,8H2/t6-/m1/s1
inchi InChI=1S/C3H3NO.C3H4O.H3N/c4-2-1-3-5;1-2-3-4;/h3H,1H2;2-3H,1H2;1H3
inchikey RNGPWGIFCTYWNK-ZCFIWIBFSA-N
inchikey GVPROKNSWKQRGE-UHFFFAOYSA-N

Edit