DOI: 10.14469/hpc/10739 Metadata

Created: 2022-07-28 16:09

Last modified: 2022-07-30 16:01

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/3883	Computational data for (±)-Polysiphenol and other Analogues via Symmetrical Intermolecular Dimerizations: a Synthetic, Spectroscopic, Structural and Computational Study

Members

DOI	Description
10.14469/hpc/10709	Fluoro, chloro polysiphenol, Atropisomerisation, ground state, G = -1399.983415
10.14469/hpc/10752	Fluoro, chloro polysiphenol, Atropisomerisation, ground state, OH isomer, G = -1399.988134
10.14469/hpc/10749	Fluoro, chloro polysiphenol, Atropisomerisation Cl...F TS OH isomer, G = -1399.964638, ΔG‡ = 14.7
10.14469/hpc/10712	Fluoro, chloro polysiphenol, Atropisomerisation, no intermediate isomer, G = -1399.962212 (1 -ve freq) ΔG‡ = 13.3
10.14469/hpc/10707	Fluoro, chloro polysiphenol, Atropisomerisation Cl...F IRC
10.14469/hpc/10713	Fluoro, chloro polysiphenol, Atropisomerisation Cl...F TS, G = -1399.957644, ΔG‡ = 16.2

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