DOI: 10.14469/hpc/12703 Metadata

Created: 2023-06-19 09:24

Last modified: 2023-06-19 10:37

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
diberyllocene-9-2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
diberyllocene-9-2.log	594KB	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

DOI	Description
10.14469/hpc/12702	Diberyllocene.

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/12704	Blog post

Subject Keywords

Keyword	Value
Gibbs_Energy	-419.264824
inchi	InChI=1S/C5H5B.C5H5.Li/c1-2-5-3-4(1)6-5;1-2-4-5-3-1;/h1-5H;1-5H;/t4-,5+;;
inchi	InChI=1S/C5H5B.C5H5.Li/c1-2-4-5-3(1)6(1,2,4)5;1-2-4-5-3-1;/h1-5H;1-5H;/t1-,2+,3-,4+,5-;;
inchi	InChI=1S/C5H5B.C5H5.Li/c1-2-5-3-4(1)6-5;1-2-4-5-3-1;/h1-5H;1-5H;/t4-,5+;;
inchikey	CKCGMHPHTACIIJ-CDMIBNJUSA-N
inchikey	YFISKPRMYRZVLQ-QGAATHCOSA-N

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