DOI: 10.14469/hpc/7855 Metadata

Created: 2021-01-29 17:42

Last modified: 2024-09-08 13:06

Author: Henry Rzepa

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/7841	Ph-cho-Stevens, 1,2 Product, G = -596.868048
10.14469/hpc/7840	Ph-cho-Stevens, Reactant, 1,2 G = -596.831863
10.14469/hpc/7844	Ph-cho-Stevens, TS1, 1,2 with retention "forbidden", RHF, Def2-SVP, G = -596.755086, DG = 48.2, IRC
10.14469/hpc/7842	Ph-cho-Stevens, TS1, 1,2 with retention "forbidden", RHF, Def2-SVP, G = -596.755086, DG = 48.2
10.14469/hpc/7847	Ph-cho-Stevens, Reactant, TS for C-N cleavage, G = -596.809764, <S**2>= 0.4214
10.14469/hpc/7853	Ph-cho-Stevens, Reactant, TS for C-N cleavage, G = -596.809764, <S**2>= 0.4214, IRC
10.14469/hpc/14609	Ph-cho-Stevens, Reactant, TS for C-N cleavage, G = -596.809764, <S**2>= 0.4214, IRC showing dipole moment

Associated DOIs

Current dataset ...	DOI	Description
References	10.59350/4010f-fvr26	Blog post

Edit