Diberyllocene, D5h

DOI: 10.14469/hpc/12698 Metadata

Created: 2023-06-18 13:51

Last modified: 2023-06-18 15:33

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
diberyllocene.gjf 1KB chemical/x-gaussian-input Gaussian input file
diberyllocene.log 506KB chemical/x-gaussian-log Gaussian log file
diberyllocene.fchk 10MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 25MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/12702 Diberyllocene.

Subject Keywords

KeywordValue
Gibbs_Energy -416.470290
inchi InChI=1S/2C5H5.2Be/c2*1-2-4-5-3-1;;/h2*1-5H;;
inchikey VOLYITROCCJHOJ-UHFFFAOYSA-N

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