DOI: 10.14469/hpc/10380 Metadata

Created: 2022-04-18 09:24

Last modified: 2022-04-19 09:40

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
RAKQOJ-2-2-5-2-2-5-2-2-3-3-2-5-3.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
RAKQOJ-2-2-5-2-2-5-2-2-3-3-2-5-3.log	212KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	37MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10353	Amidation

Subject Keywords

Keyword	Value
Gibbs_Energy	-2893.382807
inchi	InChI=1S/C6HCl5O.C6H7N/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-6-2-4-7-5-3-6/h12H;2-5H,1H3
inchikey	ANHORYSLBSXUMV-UHFFFAOYSA-N

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