Reactants (0.0) -1045.770508 10.14469/hpc/1765

DOI: 10.14469/hpc/1765 Metadata

Created: 2016-10-12 08:59

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

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 503KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 29MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 0 chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/1758 A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for four amine cycle.

Subject Keywords

KeywordValue
inchi InChI=1S/C6H23B2N4.C2H3O2.4H2O/c1-7(9-3)12(6)8(2,10-4)11-5;1-2(3)4;;;;/h9-10,12H,11H2,1-6H3;1H3;4*1H2
inchi InChI=1S/C3H12BN2.C3H11BN2.C2H3O2.4H2O/c2*1-4(5-2)6-3;1-2(3)4;;;;/h5H,6H2,1-3H3;5-6H,1-3H3;1H3;4*1H2
inchikey Try -H option for more information.
inchikey SYYVFADZLYQREH-UHFFFAOYSA-N
inchikey XJBVCSUVCXCFLK-UHFFFAOYSA-N
inchikey Try -H option for more information.

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