DOI: 10.14469/hpc/1265 Metadata

Created: 2016-08-11 09:11

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	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	15MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/1621	A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for three amine cycle.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C5H19B2N3O.C2H4O2/c1-6(8-3)11-7(2,9-4)10-5;1-2(3)4/h8-9H,10H2,1-5H3;1H3,(H,3,4)
inchikey	ITXKMLTXTWQTAW-UHFFFAOYSA-N

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