The Willgerodt-Kindler Reaction: mechanistic reality check 3.

DOI: 10.14469/hpc/7356 Metadata

Created: 2020-08-27 07:53

Last modified: 2020-09-07 07:34

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian calculations

Member of collection / collaboration

DOIDescription
10.14469/hpc/7385 The Willgerodt-Kindler reaction. Completing the Box set.

Members

DOIDescription
10.14469/hpc/7357 Willgerodt-Kindler TS7 Full + NH3 G = -1338.173280 DG =16.6 IRC
10.14469/hpc/7319 Willgerodt-Kindler TS4 Full + NH3 G = -1338.138833 DG = 38.2
10.14469/hpc/7337 Willgerodt-Kindler Int4 Full + NH3 G -1338.165713
10.14469/hpc/7321 Willgerodt-Kindler Int6 Full + NH3 G = -1338.185776 DG = 8.8
10.14469/hpc/7355 Willgerodt-Kindler TS5 G = -1338.104958
10.14469/hpc/7318 Willgerodt-Kindler TS7 Full + NH3 G = -1338.173280 DG =16.6
10.14469/hpc/7364 Willgerodt-Kindler TS6 E = -1338.45692241

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/7294 The Willgerodt-Kindler Reaction: mechanistic reality check 1.
References 10.14469/hpc/7336 The Willgerodt-Kindler Reaction: mechanistic reality check 2.

Edit