(R)-((1λ4-pyrrolidin-2-yl)methyl)boronic acid hydrochloride water, wB97Xd/aug-cc-pvdz/water
DOI: 10.14469/hpc/3936 Metadata
Created: 2018-03-20 17:14
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 8MB | 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
| 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 |
| inchikey | DHYJKUYTOZXYCT-JEDNCBNOSA-N |