C2N2 triplet, uCCSD(T)/Def2TZVPP, 5+5, E = -185.114461, G = -185.128572

DOI: 10.14469/hpc/10344 Metadata

Created: 2022-04-07 08:08

Last modified: 2022-04-07 13:27

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
C2N2-CCSDT-5-5.gjf 482 chemical/x-gaussian-input Gaussian input file
C2N2-CCSDT-5-5.log 1MB chemical/x-gaussian-log Gaussian log file
C2N2-5-5-CCSD.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 754 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 -185.128572
inchi InChI=1S/C2N2/c3-1-2(3)4-1
inchikey AVKPPFLLVUCVRZ-UHFFFAOYSA-N

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