BN 7Σ state, CCSD(T)/Def2-TZVPP, stretch 48 cm-1.

DOI: 10.14469/hpc/6602 Metadata

Created: 2020-01-02 09:06

Last modified: 2020-01-02 10:01

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 339 chemical/x-gaussian-input Gaussian input file
gaussian.log 435KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 274KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 146 application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/6599 Comment on "Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces". The heptet states for related molecules.

Subject Keywords

KeywordValue
Gibbs_Energy -79.008073
inchi InChI=1S/BH3.H3N/h2*1H3
inchi InChI=1S/BN/c1-2
inchi InChI=1S/B.N
inchikey PZNSFCLAULLKQX-UHFFFAOYSA-N
inchikey TZHYBRCGYCPGBQ-UHFFFAOYSA-N
inchikey WZMUUWMLOCZETI-UHFFFAOYSA-N

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