C2N2 triplet, rowB97Xd/Def2-TZVPP, non planar G = -185.445173

DOI: 10.14469/hpc/10347 Metadata

Created: 2022-04-07 09:22

Last modified: 2022-04-09 19:11

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
C2N2a-5.gjf 350 chemical/x-gaussian-input Gaussian input file
C2N2a-5.log 206KB chemical/x-gaussian-log Gaussian log file
C2N2a-5.fchk 859KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 748 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10346 B2N2: a 10-electron four-atom molecule with Hückel 4n+2 and Baird 4n selection rules for ring aromaticity.

Subject Keywords

KeywordValue
Gibbs_Energy -185.445173
inchi InChI=1S/C2N2/c3-1-2(3)4-1
inchikey AVKPPFLLVUCVRZ-UHFFFAOYSA-N

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