(R)-((1λ4-pyrrolidin-2-yl)methyl)boronic acid hydrochloride
DOI: 10.14469/hpc/3688 Metadata
Created: 2018-02-22 09:30
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 | 705KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 2KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
chemdraw.cdxml | 9KB | chemical/x-cdxml | Chemdraw representation |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/3703 | 11B NMR chemical shifts computed at the B3LYP+GD3BJ/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/C5H13BClNO2/c7-11-8-3-1-2-5(8)4-6(9)10/h5,8-10H,1-4H2/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 |
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 | ACRRGHRBNZDOKL-JEDNCBNOSA-N |
inchikey | DHYJKUYTOZXYCT-JEDNCBNOSA-N |
inchikey | SIJNRTNYFGPMII-YFKPBYRVSA-N |
inchikey | DHYJKUYTOZXYCT-JEDNCBNOSA-N |