DOI: 10.14469/hpc/13614 Metadata

Created: 2024-01-14 14:11

Last modified: 2024-01-18 09:39

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-boat-3-10-2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
spirocyclic-azetidines-boat-3-10-2.log	215KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.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/13648	Spirocyclic azetidines, R = Me, boat conformations

Subject Keywords

Keyword	Value
Gibbs_Energy	-1490.343617
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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