DOI: 10.14469/hpc/12699 Metadata

Created: 2023-06-18 13:57

Last modified: 2023-06-18 15:32

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.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
diberyllocene.log	376KB	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	-416.470187
inchi	InChI=1S/2C5H5.2Be/c2*1-2-4-5-3-1;;/h2*1-5H;;
inchikey	VOLYITROCCJHOJ-UHFFFAOYSA-N

Edit