Choreographing a chemical ballet: what happens if you change one of the actors?

DOI: 10.14469/hpc/7172 Metadata

Created: 2020-05-08 06:50

Last modified: 2020-05-09 10:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian16 calculations

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Members

DOIDescription
10.14469/hpc/7166 Michael 1,4 addition, Imino, zwitterionic intermediate, G = -994.537700 DG = 2.8
10.14469/hpc/7173 Kinetic isotope effects
10.14469/hpc/7176 Michael 1,4 addition, imino => product G = -994.562063
10.14469/hpc/7163 Michael 1,4 addition, imino replacing carbonyl, S-H-O PT, TS1, G = -994.529986
10.14469/hpc/7169 Michael 1,4 addition, imino replacing carbonyl, S-H-O PT, TS1, IRC
10.14469/hpc/7162 Michael 1,4 addition, imino, S-C formation TS2, G = -994.533884
10.14469/hpc/7177 Michael 1,4 addition, G =TS2 S-C formation, imino S-C TS G = -994.533884 IRC
10.14469/hpc/7161 Michael 1,4 addition, reactant imino, G = -994.542196

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