LiCCHe(+) CCSD(T)/Def2-TZVPP G=-86.062386 (Li(+) -7.423434, C2 -75.791997, He -2.910906 ) = -44.9

DOI: 10.14469/hpc/5698 Metadata

Created: 2019-05-28 13:23

Last modified: 2019-06-02 12:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 738 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 581 application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
Li-7.423434.log 39KB chemical/x-gaussian-log Li(+)
He-2.910901.log 40KB chemical/x-gaussian-log He
C2.log 56KB chemical/x-gaussian-log C2

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 -86.062389
inchi InChI=1S/C2.He.Li/c1-2;;
inchi InChI=1S/C2He.Li/c1-2-3;
inchi InChI=1S/C2/c1-2
inchi InChI=1S/C2.He.Li/c1-2;;
inchikey LBVWYGNGGJURHQ-UHFFFAOYSA-N
inchikey JYTOQNXEEJDCBB-UHFFFAOYSA-N
inchikey RRQJYOVKSLLOSR-UHFFFAOYSA-N
inchikey JYTOQNXEEJDCBB-UHFFFAOYSA-N

Edit