DOI: 10.14469/hpc/15834 Metadata

Created: 2026-04-02 12:52

Last modified: 2026-04-03 13:04

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
anomeric-pyranose-eq.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
anomeric-pyranose-eq.log	1MB	chemical/x-gaussian-log	Gaussian log file
anomeric-pyranose-eq.fchk	12MB	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/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-686.676176
inchi	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1
inchikey	WQZGKKKJIJFFOK-BYIBVSMXSA-N

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