A new type of bispericyclic reaction: Cyclopropanone + butadiene.
DOI: 10.14469/hpc/11246 Metadata
Created: 2022-09-30 09:03
Last modified: 2022-09-30 15:44
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/11244 | Cyclopropanone ylid + butadiene, Def2-TZVPP, DCM, TS guess(mix) biradical, Cs symmetry G = -347.732127 => uwB97Xd forward IRC |
| 10.14469/hpc/11243 | Cyclopropanone ylid + butadiene, Def2-TZVPP, DCM, TS guess(mix) biradical, Cs symmetry G = -347.732127 reverse IRC |
| 10.14469/hpc/11242 | Cyclopropanone ylid + butadiene, Def2-TZVPP, DCM, TS guess(mix) biradical, Cs symmetry G = -347.732127 forward IRC |
| 10.14469/hpc/11241 | Cyclopropanone ylid + butadiene, Def2-TZVPP, DCM, TS guess(mix) biradical, Cs symmetry G = -347.732127 => uwB97Xd |
| 10.14469/hpc/11245 | Cyclopropanone ylid + butadiene, Def2-TZVPP, DCM, TS guess(mix) biradical, Cs symmetry G = -347.732127 => uwB97Xd reverse IRC |