DOI: 10.14469/hpc/13170 Metadata

Created: 2023-08-28 08:26

Last modified: 2023-08-28 20:18

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-7-16.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
acetyl-chlorine-add-elim-amine-7-16.log	260KB	chemical/x-gaussian-log	Gaussian log file
acetyl-chlorine-add-elim-amine.fchk	5MB	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
Gibbs_Energy	-785.735731
inchi	InChI=1S/C3H7NO.Cl.H2O.H/c1-3(5)4-2;;;/h1-2H3,(H,4,5);;1H2;
inchikey	WZXFACCCIMQDKV-UHFFFAOYSA-N

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