DOI: 10.14469/hpc/3548 Metadata

Created: 2017-12-30 20:34

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	805KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	99MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	8KB	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/2C6H7BO2.3C2H4O2.2CH5N/c2*8-7(9)6-4-2-1-3-5-6;3*1-2(3)4;2*1-2/h2*1-5,8-9H;3*1H3,(H,3,4);2*2H2,1H3
inchikey	HTGQMKUTXRKYBV-UHFFFAOYSA-N

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