DOI: 10.14469/hpc/3434 Metadata

Created: 2017-12-13 08:08

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	46MB	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/3436	A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle + D3BJ Dispersion.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H12B2O5.C2H4O2.CH5N.3H2O/c1-5-9-7(3)11-6(2)12-8(4,10-5)13-7;1-2(3)4;1-2;;;/h1-4H3;1H3,(H,3,4);2H2,1H3;3*1H2
inchi	InChI=1S/C9H27B2NO10/c1-7-13-26-16-28-19-8(2)21-11-5-23-24-6-12(25-21)30-18-31(30)22(11)9(3)20(10(19,4)15-11)29-17-27-14-7/h16,18H,5-6H2,1-4H3
inchi	InChI=1S/C6H12B2O5.C2H4O2.CH5N.3H2O/c1-5-9-7(3)11-6(2)12-8(4,10-5)13-7;1-2(3)4;1-2;;;/h1-4H3;1H3,(H,3,4);2H2,1H3;3*1H2
inchikey	GRTICOQIQAEAPK-UHFFFAOYSA-N
inchikey	FKPKWVWEASHCOS-UHFFFAOYSA-N
inchikey	GRTICOQIQAEAPK-UHFFFAOYSA-N

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