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
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 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 |