Be2Li2 wB97XD/Def2-TZVPPD scrf=water guess=alter C2

DOI: 10.14469/hpc/10119 Metadata

Created: 2022-02-06 17:25

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
Be2Li2-water.gjf 2KB chemical/x-gaussian-input Gaussian input file
Be2Li2-water.log 116KB chemical/x-gaussian-log Gaussian log file
Mg2-new.fchk 410KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 583 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 -44.418631
inchi InChI=1S/2Be.2Li
inchikey USSXMDVEIOZUFJ-UHFFFAOYSA-N

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