DOI: 10.14469/hpc/3218 Metadata

Created: 2017-11-04 19:02

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	13MB	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/c1-7-14-9(3)12(6)10(4,15-7)16-8(2,13)11-5;1-2(3)4/h11,13H,1-6H3;1H3,(H,3,4)/t8-;/m0./s1
inchi	InChI=1S/C8H20B2N2O4.C2H4O2/c1-7(13)15-9(3)12(6)10(4)16-8(2,14)11-5;1-2(3)4/h11,14H,1-6H3;1H3,(H,3,4)/t8-;/m0./s1
inchi	InChI=1S/C8H20B2N2O4.C2H4O2/c1-7-14-9(3)12(6)10(4,15-7)16-8(2,13)11-5;1-2(3)4/h11,13H,1-6H3;1H3,(H,3,4)/t8-;/m0./s1
inchikey	ZORBUOZISSMRPR-QRPNPIFTSA-N
inchikey	AHCSOYUPEFHEFW-QRPNPIFTSA-N
inchikey	ZORBUOZISSMRPR-QRPNPIFTSA-N

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