In silico geometric and energetic data of all possible simple rotamers made of non-metal elements

In silico geometric and energetic data of all possible simple rotamers made of non-metal elements

This article presents theoretical data on geometric and energetic features of halogenated rotamers of the following backbone structures, CC, NN, PP, OO, SS, NP, OS, CN, CP, CO, CS, NO, NS, PO and PS. The data is considered to be comprehensive combinations of non-metal elements in the...

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Bibliographic Details
Main Authors: Taweetham Limpanuparb, Sopanant Datta, Kridtin Chinsukserm, Peerayar Teeraniramitr
Format: Article
Language:English
Published: Elsevier 2020-06-01
Series:Data in Brief
Subjects:
Rotamers
Haloethanes
Relative stability
Steric effects
Online Access:http://www.sciencedirect.com/science/article/pii/S235234092030336X

Internet

http://www.sciencedirect.com/science/article/pii/S235234092030336X

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