tert-butyl (R)-2-((tetrahydro-8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-8-yl)methyl)pyrrolidine-1-carboxylate, b3lyp+GD3BJ/aug-cc-pvDZ, chloroform

DOI: 10.14469/hpc/3689 Metadata

Created: 2018-02-22 10:54

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 100KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 34MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
chemdraw.cdxml 16KB chemical/x-cdxml Chemdraw representation

Member of collection / collaboration

DOIDescription
10.14469/hpc/3703 11B NMR chemical shifts computed at the B3LYP+GD3BJ/aug-cc-pvDZ/SCRF=solvent method.

Subject Keywords

KeywordValue
inchi InChI=1S/C14H27BN2O4/c1-14(2,3)21-13(18)17-6-4-5-12(17)11-15-16(7-9-19-15)8-10-20-15/h12,16H,4-11H2,1-3H3/t12-/m0/s1
inchi InChI=1S/C14H27BN2O4/c1-14(2,3)21-13(18)17-8-4-5-12(17)11-15-19-9-6-16-7-10-20-15/h12,16H,4-11H2,1-3H3/t12-/m0/s1
inchi InChI=1S/C14H27BN2O4/c1-14(2,3)21-13(18)17-6-4-5-12(17)11-15-16(7-9-19-15)8-10-20-15/h12,16H,4-11H2,1-3H3/t12-/m0/s1
inchikey ZPCAUKGTMNOCBG-LBPRGKRZSA-N
inchikey JQEAFMANRCAZQA-LBPRGKRZSA-N
inchikey ZPCAUKGTMNOCBG-LBPRGKRZSA-N

Edit