Separate reactants -1216.568101 (0.0) 10.14469/hpc/3433 G3BJ

DOI: 10.14469/hpc/3433 Metadata

Created: 2017-12-13 08:07

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 1MB 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

DOIDescription
10.14469/hpc/3436 A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle + D3BJ Dispersion.

Subject Keywords

KeywordValue
inchi InChI=1S/3C2H4O2.2CH5BO2.CH5N/c5*1-2(3)4;1-2/h3*1H3,(H,3,4);2*3-4H,1H3;2H2,1H3
inchi InChI=1S/C9H27B2NO10/c1-7(13)14-26-22-11(5)21-24-12(6)23-15-8(2)16-25-17-9(3)18-27-20(29-21)10(4)19-28-22/h13,18H,1-6H3
inchi InChI=1S/3C2H4O2.2CH5BO2.CH5N/c5*1-2(3)4;1-2/h3*1H3,(H,3,4);2*3-4H,1H3;2H2,1H3
inchikey NBGBLHRAEKDTHW-UHFFFAOYSA-N
inchikey VBFNWJMWAYUZGJ-UHFFFAOYSA-N
inchikey NBGBLHRAEKDTHW-UHFFFAOYSA-N

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