DOI: 10.14469/hpc/3579 Metadata

Created: 2018-01-20 06:59

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	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	705KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	86MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	7KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/3503	A mechanistic insight into the boron-catalysed direct amidation reaction. Phenyl substituents. Computational data for one amine cycle with additional amine forming B-N-B bridge to replace B-O-B bridge.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C17H19B2NO4.C3H7NO.CH5N.H2O/c1-14-21-18(16-10-6-4-7-11-16)20(3)19(22-14,24-15(2)23-18)17-12-8-5-9-13-17;1-3(5)4-2;1-2;/h4-13H,1-3H3;1-2H3,(H,4,5);2H2,1H3;1H2
inchikey	GFVYSWHYQWOVGX-UHFFFAOYSA-N

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