TI1 -987.152352(+14.6) 10.14469/hpc/3418 D3BJ

DOI: 10.14469/hpc/3418 Metadata

Created: 2017-12-10 12:44

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 840KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 32MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB 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/c1-6-11-8(3)13-7(2,10-5)14-9(4,12-6)15-8;1-2(3)4/h10H2,1-5H3;1H3,(H,3,4)
inchi InChI=1S/C9H21B2NO7/c1-7(13)14-11(5)18-10(4)17-9(3)12(6)20-15-8(2)16-21-19(9)11/h12H,1-6H3/t9-/m1/s1
inchi InChI=1S/C7H17B2NO5.C2H4O2/c1-6-11-8(3)13-7(2,10-5)14-9(4,12-6)15-8;1-2(3)4/h10H2,1-5H3;1H3,(H,3,4)
inchikey CCCJWFNHNAFNIL-UHFFFAOYSA-N
inchikey IRGAPQZPGCQGSI-SECBINFHSA-N
inchikey CCCJWFNHNAFNIL-UHFFFAOYSA-N

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