The Willgerodt-Kindler Reaction: mechanistic reality check 2.
DOI: 10.14469/hpc/7336 Metadata
Created: 2020-08-14 11:04
Last modified: 2020-09-06 16:43
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/7385 | The Willgerodt-Kindler reaction. Completing the Box set. |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/7310 | Willgerodt-Kindler TS2 (open) Full + NH3 G = -1338.184964 DG = 9.3 |
| 10.14469/hpc/7306 | Willgerodt-Kindler Int2 Full + NH3 G = -1338.192746 |
| 10.14469/hpc/7314 | Willgerodt-Kindler TS3 Full + NH3 G = -1338.106413 DG = 58.6 |
| 10.14469/hpc/7335 | Willgerodt-Kindler TS3 Full + NH3 G = -1338.106413 DG = 58.6 IRC |
| 10.14469/hpc/7305 | Willgerodt-Kindler reactant Full + NH3 for PT G = -1338.199761 |
| 10.14469/hpc/7307 | Willgerodt-Kindler Int3 Full + NH3 G = -1338.120051 |
| 10.14469/hpc/7309 | Willgerodt-Kindler TS1 Full + NH3 G = -1338.178084 |
| 10.14469/hpc/7317 | Willgerodt-Kindler Product Full + NH3 G = -1338.201550 DG = -1.1 |
| 10.14469/hpc/7311 | Willgerodt-Kindler Int1 Full + NH3 G = -1338.184935 DG = 9.3 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/7294 | The Willgerodt-Kindler Reaction: mechanistic reality check 1. |
| References | 10.14469/hpc/7356 | The Willgerodt-Kindler Reaction: mechanistic reality check 3. |