DOI: 10.14469/hpc/12707 Metadata

Created: 2023-06-21 07:06

Last modified: 2023-06-21 19:29

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-9-2-5.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
diberyllocene-9-2-5.log	377KB	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	16MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/12702	Diberyllocene.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H5.C5H5.He/c1-2-4-5-3(1)6(2,4)5;1-2-4-5-3-1;/h1-5H;1-5H;/t2-,3+,4-,5+,6?;;
inchikey	YCZPXKIDJULZJZ-XEHVAVQOSA-N

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