DOI: 10.14469/hpc/13613 Metadata

Created: 2024-01-14 14:07

Last modified: 2024-02-22 08:49

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
spirocyclic-azetidines-4-3.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
spirocyclic-azetidines-4-3.log	1MB	chemical/x-gaussian-log	Gaussian log file
spirocyclic-azetidines.fchk	19MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	33MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/13644	Spirocyclic azetidines, R = Me

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/13843	Lower energy isomer

Subject Keywords

Keyword	Value
Gibbs_Energy	-1490.348147
inchi	InChI=1S/C8H14.CClNO3S/c1-7-3-5-8(2)6-4-7;2-7(5,6)3-1-4/h8H,1,3-6H2,2H3;
inchikey	YWVJLPBIJQMQKP-UHFFFAOYSA-N

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