He CCSD(T)/Def2-TZVPP G=-2.910901

DOI: 10.14469/hpc/5692 Metadata

Created: 2019-05-27 06:08

Last modified: 2019-05-27 07:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 181 chemical/x-gaussian-input Gaussian input file
gaussian.log 41KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 87KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 142 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 -2.910901
inchi InChI=1S/He
inchikey SWQJXJOGLNCZEY-UHFFFAOYSA-N

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