DOI: 10.14469/hpc/12715 Metadata

Created: 2023-06-22 15:30

Last modified: 2023-06-23 05:58

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.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-9-2-4-8.log	961KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/12683	Spivey

Subject Keywords

Keyword	Value
Gibbs_Energy	-386.738902
inchi	InChI=1S/C6H13O2/c1-5(2)6(3,8)4-7/h7-8H,4H2,1-3H3/t6-/m0/s1
inchikey	INCYAUOVMNAJQO-LURJTMIESA-N

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