Reactant + 4H2O, -1312.363223 (+26.0) 10.14469/hpc/3204

DOI: 10.14469/hpc/3204 Metadata

Created: 2017-10-25 07:08

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 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 59MB 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.C2H4O2.CH5N.4H2O/c1-6-11-8(3)10(5)9(4,12-6)14-7(2)13-8;1-2(3)4;1-2;;;;/h1-5H3;1H3,(H,3,4);2H2,1H3;4*1H2
inchi InChI=1S/C10H32B2N2O10/c1-8-16-25-18-27-21-9(2)23-12(5)13(6)11(21,4)22(28-19-26-17-8)10(3)24(12)30(31(24)15)14(7)29-20-32(23)29/h15,19-20H,1-7H3
inchi InChI=1S/C7H15B2NO4.C2H4O2.CH5N.4H2O/c1-6-11-8(3)10(5)9(4,12-6)14-7(2)13-8;1-2(3)4;1-2;;;;/h1-5H3;1H3,(H,3,4);2H2,1H3;4*1H2
inchikey GSKQHCPJISRHNX-UHFFFAOYSA-N
inchikey QBYIWDUBDUZGJQ-UHFFFAOYSA-N
inchikey GSKQHCPJISRHNX-UHFFFAOYSA-N

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