DOI: 10.14469/hpc/12706 Metadata

Created: 2023-06-21 06:42

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.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
diberyllocene-9-2.log	690KB	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.

Subject Keywords

Keyword	Value
Gibbs_Energy	-427.589896
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?;;
inchi	InChI=1S/C11H10He/c1-2-4-5-3(1)11(1,2,4,5)12-6-7(12)9(12)10(12)8(6)12/h1-10H/t1-,2+,3-,4+,5-,6-,7+,8-,9+,10-
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	GHNBOYNUUUUPFN-CBFCWNNGSA-N
inchikey	YCZPXKIDJULZJZ-XEHVAVQOSA-N

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