C2B2 Triplet G = -125.556678

DOI: 10.14469/hpc/10268 Metadata

Created: 2022-03-22 14:51

Last modified: 2022-03-26 07:07

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
C2B2.gjf 2KB chemical/x-gaussian-input Gaussian input file
C2B2.log 125KB chemical/x-gaussian-log Gaussian log file
B2C2-triplet.fchk 943KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 745 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10267 A four-atom molecule exhibiting simultaneous compliance with Hückel 4n+2 and Baird 4n selection rules for ring aromaticity.

Subject Keywords

KeywordValue
Gibbs_Energy -125.556678
inchi InChI=1S/C2B2/c3-1-2(3)4-1
inchikey QUOMCJCXKXHDSP-UHFFFAOYSA-N

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