DOI: 10.14469/hpc/13710 Metadata

Created: 2024-01-28 15:29

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
CO2Et.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
CO2Et.log	4MB	chemical/x-gaussian-log	Gaussian log file
CO2Et.fchk	28MB	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/13691	Spirocyclic-azetidines, R = CO2Et

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/13699	TS

Subject Keywords

Keyword	Value
inchi	InChI=1S/C10H16O2.CClNO3S/c1-3-12-10(11)9-6-4-8(2)5-7-9;2-7(5,6)3-1-4/h9H,2-7H2,1H3;
inchikey	MFCGGPYUHSNHQA-UHFFFAOYSA-N

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