DOI: 10.14469/hpc/15287 Metadata

Created: 2025-06-16 16:16

Last modified: 2025-06-16 17:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
acetyl-chlorine-add-elim.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
acetyl-chlorine-add-elim.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	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	-844.843463
inchi	InChI=1S/C2H3O.2CH4O.Cl/c1-2-3;2*1-2;/h1H3;2*2H,1H3;
inchikey	DQAGDQBTGFYNOD-UHFFFAOYSA-N

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