Reactant + 4H2O, -1695.892076 (+27.1) 10.14469/hpc/3569, Ph

DOI: 10.14469/hpc/3569 Metadata

Created: 2018-01-09 09:57

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 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 0 chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 8KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3503 A mechanistic insight into the boron-catalysed direct amidation reaction. Phenyl substituents. 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/C17H19B2NO4.C2H4O2.CH5N.4H2O/c1-14-21-18(16-10-6-4-7-11-16)20(3)19(22-14,24-15(2)23-18)17-12-8-5-9-13-17;1-2(3)4;1-2;;;;/h4-13H,1-3H3;1H3,(H,3,4);2H2,1H3;4*1H2
inchikey CPYKZUZLWCWQMG-UHFFFAOYSA-N

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