(R)-((1λ4-pyrrolidin-2-yl)methyl)boronic acid hydrochloride
DOI: 10.14469/hpc/748 Metadata
Created: 2016-07-07 06:18
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 864KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 3KB | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
15.zip | 948KB | application/zip | Bruker dataset |
15.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 15.zip |
15.mnova | 400KB | chemical/x-mnova | MestreNova dataset |
15.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 15.mnova |
chemdraw.cdxml | 9KB | chemical/x-cdxml | Chemdraw representation |
15.pdf | 107KB | application/pdf | Acrobat spectrum |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/935 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. |
Subject Keywords
Keyword | Value |
---|---|
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/C5H13BNO2.ClH/c8-6(9)4-5-2-1-3-7-5;/h5,8-9H,1-4,7H2;1H/t5-;/m0./s1 |
inchikey | DHYJKUYTOZXYCT-JEDNCBNOSA-N |
inchikey | ACRRGHRBNZDOKL-JEDNCBNOSA-N |