DOI: 10.14469/hpc/1145 Metadata

Created: 2016-07-31 07:56

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	900KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	18MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/1758	A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for four amine cycle.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C3H11BN2.C3H7NO.C2H8BNO/c1-4(5-2)6-3;2*1-3(5)4-2/h5-6H,1-3H3;1-2H3,(H,4,5);4-5H,1-2H3
inchikey	QAQYNXLRQGNRAJ-UHFFFAOYSA-N

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