DOI: 10.14469/hpc/13652 Metadata

Created: 2024-01-18 16:46

Last modified: 2024-02-01 14:37

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-12.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-12.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-12.fchk	26MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	50MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/13647	Spirocyclic-azetidines, R = COEt

Subject Keywords

Keyword	Value
inchi	InChI=1S/C10H16O.CClNO3S/c1-3-10(11)9-6-4-8(2)5-7-9;2-7(5,6)3-1-4/h9H,2-7H2,1H3;
inchikey	WVPQBIVOFQGQFL-UHFFFAOYSA-N

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