Reactant 2nd cycle + H2O -1102.384363 (-7.2) 10.14469/hpc/3196

DOI: 10.14469/hpc/3196 Metadata

Created: 2017-10-20 16:52

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 7MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 49MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 6KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
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

KeywordValue
inchi InChI=1S/C7H15B2NO4.C3H7NO.CH5N.H2O/c1-6-11-8(3)10(5)9(4,12-6)14-7(2)13-8;1-3(5)4-2;1-2;/h1-5H3;1-2H3,(H,4,5);2H2,1H3;1H2
inchi InChI=1S/C11H29B2N3O6/c1-9-14(6)23-15(7)24-26(22-25-21-9)8-16-12(4)17-10(2)18-13(16,5)20-11(3)19-12/h15,22H,8H2,1-7H3
inchi InChI=1S/C7H15B2NO4.C3H7NO.CH5N.H2O/c1-6-11-8(3)10(5)9(4,12-6)14-7(2)13-8;1-3(5)4-2;1-2;/h1-5H3;1-2H3,(H,4,5);2H2,1H3;1H2
inchikey RCJLIUIJBHWILT-UHFFFAOYSA-N
inchikey ZMBFLRDWIPCJGS-UHFFFAOYSA-N
inchikey RCJLIUIJBHWILT-UHFFFAOYSA-N

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