DOI: 10.14469/hpc/14604 Metadata

Created: 2024-09-03 09:32

Last modified: 2024-09-05 07:32

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--OBn-cis-7-2-2-7.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
spirocyclic-azetidines--OBn-cis-7-2-2-7.log	99KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	37MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/14602	“Angular” spirocyclic azetidines: synthesis, characterization, and evaluation in drug discovery. Dispersion contributions

Subject Keywords

Keyword	Value
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
inchikey	MIRWOKXWMRRMTK-UHFFFAOYSA-N

Edit