DOI: 10.14469/hpc/2153 Metadata

Created: 2017-02-09 23:04

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	57MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	11KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/1832	Computational data for Kinetic Resolution of 2-Substituted Indolines via N-Sulfonylation using an Atropisomeric 4-DMAP-N-oxide Organocatalyst.

Subject Keywords

Keyword	Value
inchikey	KTXOUJVOALPCDP-XVYLPRMCSA-N

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