DOI: 10.14469/hpc/1903 Metadata

Created: 2016-11-13 18:04

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	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	5MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	27MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	6KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/1854	A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle.

Subject Keywords

Keyword	Value
inchikey	NBGBLHRAEKDTHW-UHFFFAOYSA-N

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