A four-atom molecule exhibiting simultaneous compliance with Hückel 4n+2 and Baird 4n selection rules for ring aromaticity.

DOI: 10.14469/hpc/10267 Metadata

Created: 2022-03-22 14:47

Last modified: 2022-03-22 15:20

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

wB97XD/Def2-SVVPD calculations

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Members

DOIDescription
10.14469/hpc/10268 C2B2 Triplet G = -125.556678
10.14469/hpc/10269 C2B2 singlet lowest G = -125.494653
10.14469/hpc/10270 C2B2 singlet G = -125.484305

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/10271 Blog post corresponding to the data

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