Michael 1,4 addition, reactant imino, G = -994.542196

DOI: 10.14469/hpc/7161 Metadata

Created: 2020-05-04 08:48

Last modified: 2020-05-08 08:34

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 3MB 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/7172 Choreographing a chemical ballet: what happens if you change one of the actors?

Subject Keywords

KeywordValue
Gibbs_Energy -994.542196
inchi InChI=1S/C7H8S.C3H5N.2H2O/c1-6-2-4-7(8)5-3-6;1-2-3-4;;/h2-5,8H,1H3;2-4H,1H2;2*1H2/b;4-3+;;
inchi InChI=1S/C10H17NO2S/c1-3-8-11-15-13(16-12)17-14-10-6-4-9(2)5-7-10/h3-8,11H,1,12H2,2H3
inchi InChI=1S/C7H8S.C3H5N.2H2O/c1-6-2-4-7(8)5-3-6;1-2-3-4;;/h2-5,8H,1H3;2-4H,1H2;2*1H2/b;4-3+;;
inchikey GTSSAGARPUMGFJ-UHFFFAOYSA-N
inchikey OEWGDUXFCPETOA-NXZCPFRHSA-N

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