DOI: 10.14469/hpc/13178 Metadata

Created: 2023-08-30 14:24

Last modified: 2023-09-03 14:20

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
acetyl-chlorine-add-elim-amine-3.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
acetyl-chlorine-add-elim-amine-3.log	4MB	chemical/x-gaussian-log	Gaussian log file
acetyl-chlorine-add-elim-amine-3.fchk	6MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	16MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/13171	The "double-headed" Curly arrow in mechanistic representations

Subject Keywords

Keyword	Value
inchi	InChI=1S/C3H4N2.C2H3ClO/c1-2-5-3-4-1;1-2(3)4/h1-2,4-5H;1H3
inchikey	LCISLTOZEZNKKU-UHFFFAOYSA-N

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