DOI: 10.14469/hpc/12685 Metadata

Created: 2023-06-14 08:15

Last modified: 2023-06-14 09:00

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.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-9-3.log	295KB	chemical/x-gaussian-log	Gaussian log file
checkpoint-9.fchk	8MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	13MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/1769	The Pinacol rearrangement.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H13O.H2O/c1-5(2)6(3,4)7;/h7H,1-4H3;1H2
inchikey	KOMFWUFHTFQHSZ-UHFFFAOYSA-N

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