Michael 1,4 addition, Reactant wB97XD/Def2-TZVPP with one formyl group replaced by methoxy G = -516.742828

DOI: 10.14469/hpc/7076 Metadata

Created: 2020-03-28 06:25

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 2MB 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 -516.742828
inchi InChI=1S/C3H6O2.C3H4O.H3N/c1-5-3-2-4;1-2-3-4;/h2H,3H2,1H3;2-3H,1H2;1H3
inchi InChI=1S/C6H13NO3/c1-3-4-10-12-7-11-6(5-8)9-2/h3-6H,1,7H2,2H3/t6-/m0/s1
inchi InChI=1S/C3H6O2.C3H4O.H3N/c1-5-3-2-4;1-2-3-4;/h2H,3H2,1H3;2-3H,1H2;1H3
inchikey KNDVMQNGMLEHKT-LURJTMIESA-N
inchikey YITZVZBLMDYLJG-UHFFFAOYSA-N

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