DOI: 10.14469/hpc/10758 Metadata

Created: 2022-07-30 20:58

Last modified: 2022-07-31 09:24

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint-14-3-2-3.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-14-3-2-3.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10761	Atropisomerisation in methylene-methylene-polysiphenol

Subject Keywords

Keyword	Value
inchi	InChI=1S/C16H14/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-6H,7-10H2
inchikey	XDFUNRTWHPWCKO-UHFFFAOYSA-N

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