Reactant 1st cycle -987.175590 (0.0) 10.14469/hpc/3416 D3BJ

DOI: 10.14469/hpc/3416 Metadata

Created: 2017-12-10 12:43

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 32MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB 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/C6H12B2O5.C2H4O2.CH5N/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
inchi InChI=1S/C9H21B2NO7/c1-7(13)18-20-12(6)21-19-10(4)14-8(2)15-11(19,5)17-9(3)16-10/h12H,1-6H3
inchi InChI=1S/C6H12B2O5.C2H4O2.CH5N/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
inchikey PUEYBPIQISWMDN-UHFFFAOYSA-N
inchikey XZFCEUWGKOBJMU-UHFFFAOYSA-N
inchikey PUEYBPIQISWMDN-UHFFFAOYSA-N

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