Product + MeNH2 -1083.037634 (0.0) 10.14469/hpc/3435 G3BJ

DOI: 10.14469/hpc/3435 Metadata

Created: 2017-12-13 09:55

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 42MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB 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/C7H17B2NO5.C2H4O2.CH5N/c1-6(10-5)12-9(4)14-7(2)13-8(3,11)15-9;1-2(3)4;1-2/h10-11H,1-5H3;1H3,(H,3,4);2H2,1H3
inchi InChI=1S/C10H26B2N2O7/c1-8(13-6)17-12(5,18-9(2)15)19-11(4)20-23-21(10(3)16)22-14-7/h13-14,20H,1-7H3
inchi InChI=1S/C7H17B2NO5.C2H4O2.CH5N/c1-6(10-5)12-9(4)14-7(2)13-8(3,11)15-9;1-2(3)4;1-2/h10-11H,1-5H3;1H3,(H,3,4);2H2,1H3
inchikey SECQDCHWSCHJFR-UHFFFAOYSA-N
inchikey WLSQNDOYNAOZLZ-UHFFFAOYSA-N
inchikey SECQDCHWSCHJFR-UHFFFAOYSA-N

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