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Browsing Chemistry by Author "Li-Juan, Yu"

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Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles’ heel for DFT and standard ab initio procedures

Yu, Li-Juan; Sarrami, Farzaneh; O’Reilly, Robert J.; Karton, Amir (Chemical Physics, 2015-09-08)

Abstract We introduce a database of 20 accurate cycloreversion barrier heights of 5-membered heterocyclic rings (to be known as the CRBH20 database). In these reactions, dioxazole and oxathiazole rings are fragmented to ...