DOI: 10.14469/hpc/3207 Metadata

Created: 2017-10-27 08:16

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	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	38MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/3188	A mechanistic insight into the boron-catalysed direct amidation reaction. 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/C8H20B2N2O4.C2H4O2/c1-7(13)14-10(4)12(6)9(3)15-8(2,11-5)16-10;1-2(3)4/h11H2,1-6H3;1H3,(H,3,4)/t8-;/m1./s1
inchi	InChI=1S/C10H24B2N2O6/c1-8(15)16-12(5)14(7)11(4)19-10(3)13(6)21-17-9(2)18-22-20(10)12/h13H,1-7H3/t10-/m1/s1
inchi	InChI=1S/C8H20B2N2O4.C2H4O2/c1-7(13)14-10(4)12(6)9(3)15-8(2,11-5)16-10;1-2(3)4/h11H2,1-6H3;1H3,(H,3,4)/t8-;/m1./s1
inchikey	CDTYOCRWSAVHSV-DDWIOCJRSA-N
inchikey	TYUOYAKRAAUREA-SNVBAGLBSA-N
inchikey	CDTYOCRWSAVHSV-DDWIOCJRSA-N

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