Li2 (2-) triplet wiberg Def2-QZVPPD

DOI: 10.14469/hpc/3087 Metadata

Created: 2017-09-16 18:02

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 529KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 329KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 384 application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3381 Hyperbonds by Rydberg excitations

Subject Keywords

KeywordValue
inchi InChI=1S/2Li
inchikey SMBQBQBNOXIFSF-UHFFFAOYSA-N

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