TI1 + 4H2O -1312.380917 (+14.9) 10.14469/hpc/3212

DOI: 10.14469/hpc/3212 Metadata

Created: 2017-10-28 13:49

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 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/C8H20B2N2O4.C2H4O2.4H2O/c1-7(13)14-10(4)12(6)9(3)15-8(2,11-5)16-10;1-2(3)4;;;;/h11H2,1-6H3;1H3,(H,3,4);4*1H2/t8-;;;;;/m1...../s1
inchikey NPNWRHSTHIUIGR-TXSOQRAVSA-N

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