DOI: 10.14469/hpc/12723 Metadata

Created: 2023-06-24 06:48

Last modified: 2023-06-26 17:47

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-9-2-4-8-7.gjf	958	chemical/x-gaussian-input	Gaussian input file
checkpoint-9-2-4-8-7.log	564KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	2MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	1KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	8MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/12683	Spivey

Subject Keywords

Keyword	Value
Gibbs_Energy	-268.762420
inchi	InChI=1S/C3H7O2/c1-3(5)2-4/h3-5H,1-2H2/t3-/m1/s1
inchikey	SIIHCIXCQJPDGU-GSVOUGTGSA-N

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