Be2Li6 NBO C2h Def2-TZVPPD SCRF=water

DOI: 10.14469/hpc/10109 Metadata

Created: 2022-02-06 06:50

Last modified: 2022-02-07 07:42

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Be2Li6-2-2-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
Be2Li6-2-2-2.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10106 Chasing ever higher bond orders; the strange case of beryllium.

Subject Keywords

KeywordValue
Gibbs_Energy -74.269727
inchi InChI=1S/2Be.6Li
inchikey DCNFRVDWWKEKMZ-UHFFFAOYSA-N

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