DOI: 10.14469/hpc/13707 Metadata

Created: 2024-01-27 12:57

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
checkpoint-27.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-27.log	7MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-27.fchk	37MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	67MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/13646	Spirocyclic-azetidines, R = OCH2Ph (Benzyl)

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/13701	TS

Subject Keywords

Keyword	Value
inchi	InChI=1S/C15H18ClNO4S/c16-22(19,20)17-14(18)10-15(17)8-6-13(7-9-15)21-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-,15-
inchi	InChI=1S/C15H18ClNO4S/c16-22(19,20)17-15(18)10-12-6-8-14(9-7-12)21-11-13-4-2-1-3-5-13/h1-5,14H,6-11H2
inchi	InChI=1S/C15H18ClNO4S/c16-22(19,20)17-14(18)10-15(17)8-6-13(7-9-15)21-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-,15-
inchikey	VGBHIEIQOGMOPZ-CTYIDZIISA-N
inchikey	MIRWOKXWMRRMTK-UHFFFAOYSA-N
inchikey	VGBHIEIQOGMOPZ-CTYIDZIISA-N

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