DOI: 10.14469/hpc/13612 Metadata

Created: 2024-01-14 14:05

Last modified: 2024-01-18 08:13

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.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
spirocyclic-azetidines-4.log	1MB	chemical/x-gaussian-log	Gaussian log file
spirocyclic-azetidines.fchk	16MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	33MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/2097	Error

Subject Keywords

Keyword	Value
Gibbs_Energy	-1451.040796
inchi	InChI=1S/C8H12ClNO3S/c9-14(12,13)10-8(11)6-7-4-2-1-3-5-7/h1-6H2
inchi	InChI=1S/C7H12.CClNO3S/c1-7-5-3-2-4-6-7;2-7(5,6)3-1-4/h1-6H2;
inchi	InChI=1S/C8H12ClNO3S/c9-14(12,13)10-8(11)6-7-4-2-1-3-5-7/h1-6H2
inchikey	PEXDYICGHGFNRF-UHFFFAOYSA-N
inchikey	QUFUQTVDQAKUKW-UHFFFAOYSA-N

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