Michael 1,4 addition, G = TS2 S-C formation, wB97XD/Def2-TZVPP Tolylthio NH3 G = -994.534927 DG = 5.5

DOI: 10.14469/hpc/7107 Metadata

Created: 2020-04-08 05:22

Last modified: 2020-04-15 07:50

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 19MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB 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 -994.534927
inchi InChI=1S/C7H7S.C3H4O.H4N.H2O/c1-6-2-4-7(8)5-3-6;1-2-3-4;;/h2-5H,1H3;2-3H,1H2;1H4;1H2
inchikey ZDFAAQRPXOIECP-UHFFFAOYSA-N

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