DOI: 10.14469/hpc/10270 Metadata

Created: 2022-03-22 14:52

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

Filename	Size	Type	Description
C2B2.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
C2B2.log	114KB	chemical/x-gaussian-log	Gaussian log file
B2C2-triplet.fchk	943KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	725	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
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

Keyword	Value
Gibbs_Energy	-125.484305
inchi	InChI=1S/C2B2/c3-1-2(3)4-1
inchikey	QUOMCJCXKXHDSP-UHFFFAOYSA-N

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