DOI: 10.14469/hpc/13168 Metadata

Created: 2023-08-27 20:11

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.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
acetyl-chlorine-add-elim-amine.log	578KB	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	-785.705265
inchi	InChI=1S/C2H3ClO.CH5N.H2O/c1-2(3)4;1-2;/h1H3;2H2,1H3;1H2
inchikey	AJYRHVNYKYXAIJ-UHFFFAOYSA-N

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