(R)-((1λ4-pyrrolidin-2-yl)methyl)boronic acid hydrochloride

DOI: 10.14469/hpc/3861 Metadata

Created: 2018-03-08 16:41

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 7KB chemical/x-gaussian-input Gaussian input file
gaussian.log 475KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 10MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3768 11B NMR chemical shifts computed at the wB97XD/aug-pcSseg-1/SCRF=solvent method.

Subject Keywords

KeywordValue
inchi InChI=1S/C5H13BNO2.Cl/c8-6(9)4-5-2-1-3-7-5;/h5,8-9H,1-4,7H2;/t5-;/m0./s1
inchi InChI=1S/C5H14BClNO2/c9-6-4-5-2-1-3-8(5)11-7-12-10-6/h5,7-9H,1-4H2/t5-/m0/s1
inchi InChI=1S/C5H13BNO2.Cl/c8-6(9)4-5-2-1-3-7-5;/h5,8-9H,1-4,7H2;/t5-;/m0./s1
inchikey DHYJKUYTOZXYCT-JEDNCBNOSA-N
inchikey TUGGYBIWELFECN-YFKPBYRVSA-N
inchikey DHYJKUYTOZXYCT-JEDNCBNOSA-N

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