DOI: 10.14469/hpc/13685 Metadata

Created: 2024-01-24 07:12

Last modified: 2024-04-21 16:20

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint-20.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-20.log	5MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-20.fchk	37MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	67MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/13646	Spirocyclic-azetidines, R = OCH2Ph (Benzyl)

Subject Keywords

Keyword	Value
inchi	InChI=1S/C14H18O.CClNO3S/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13;2-7(5,6)3-1-4/h2-6,14H,1,7-11H2;
inchikey	LQZUTXADZZABDD-UHFFFAOYSA-N

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