DOI: 10.14469/hpc/12689 Metadata

Created: 2023-06-14 20:20

Last modified: 2023-06-18 14:23

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint-9-3-2-3-2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-9-3-2-3-2.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.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/12683	Spivey

Subject Keywords

Keyword	Value
Gibbs_Energy	-465.372219
inchi	InChI=1S/C8H15O.H2O/c1-7(2)8(9)5-3-4-6-8;/h9H,3-6H2,1-2H3;1H2
inchikey	HJHIHZQOMWZMCA-UHFFFAOYSA-N

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