DOI: 10.14469/hpc/12731 Metadata

Created: 2023-06-26 17:48

Last modified: 2023-07-02 08:35

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-9-2-4-8-8.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-9-2-4-8-8.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	10MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	16MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/12683	Spivey

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H13O2.H2O/c1-5(2)6(3,8)4-7;/h7-8H,4H2,1-3H3;1H2/t6-;/m0./s1
inchi	InChI=1S/C6H15O3/c1-5-3-10-9-11-8-6(5,2)4-7/h7-9H,3-4H2,1-2H3/t6-/m0/s1
inchi	InChI=1S/C6H13O2.H2O/c1-5(2)6(3,8)4-7;/h7-8H,4H2,1-3H3;1H2/t6-;/m0./s1
inchikey	UGNZBCHRTFODLI-RGMNGODLSA-N
inchikey	DYTVAUGGFKDKAA-LURJTMIESA-N
inchikey	UGNZBCHRTFODLI-RGMNGODLSA-N

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