(E)-8-(3-methylbuta-1,3-dien-1-yl)tetrahydro-8H-8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole in chloroform wB97XD/aug-cc-pvdz

DOI: 10.14469/hpc/3920 Metadata

Created: 2018-03-16 06:46

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 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 545KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 13MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/935 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method.

Subject Keywords

KeywordValue
inchi InChI=1S/C9H16BNO2/c1-9(2)3-4-10-11(5-7-12-10)6-8-13-10/h3-4,11H,1,5-8H2,2H3/b4-3+
inchikey REJZWWHSIREYOL-ONEGZZNKSA-N

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