DOI: 10.14469/hpc/12299 Metadata

Created: 2023-02-22 10:22

Last modified: 2023-04-01 08:05

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/12295	RN(COR')2, R=Me, R'=Me, TS, G = -400.7705
10.14469/hpc/12297	RN(COR')2, R=t-Bu, R'=Me, reactant, G = -518.549064
10.14469/hpc/12296	RN(COR')2, R= t-Bu R'=Me TS, G = -518.534059
10.14469/hpc/12298	RN(COR')2 , R=N-Me, R'=Me, reactant, G = -400.786057
10.14469/hpc/12293	RN(COR')2, R=t-Bu, R'=Me, G= = -518.534059, DG = 9.4, IRC
10.14469/hpc/12294	RN(COR')2, R=Me, R'=Me, G = -400.770487, DG = 9.7, IRC

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