LiBNHe(+) CCSD(T)/Def2-TZVPP G= -89.486145 (Li(+) -7.423434, BN -79.283111, He -2.910906 = -89.617451 ) = -82.3

DOI: 10.14469/hpc/5702 Metadata

Created: 2019-05-29 10:15

Last modified: 2019-06-02 09:05

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 739 chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 460KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 582 application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/5691 Startling bonds: revisiting C⩸N⊕, via the helium bond in N≡CHe⊕.

Subject Keywords

KeywordValue
Gibbs_Energy -89.486145
inchi InChI=1S/BN.He.Li/c1-2;;
inchikey MTKHTMSGZHAKQO-UHFFFAOYSA-N

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