(2-(1-butyl-1H-benzo[d]imidazol-2-yl)phenyl)boronic acid
DOI: 10.14469/hpc/3180 Metadata
Created: 2017-10-13 10:08
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 | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 30MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| chemdraw.cdxml | 13KB | chemical/x-cdxml | Chemdraw representation |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3710 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. Not included |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C17H31BN2O2/c1-2-3-12-20-16-11-7-6-10-15(16)19-17(20)13-8-4-5-9-14(13)18(21)22/h13-16,21-22H,2-12H2,1H3 |
| inchikey | FSTTVRBYUDWTJM-UHFFFAOYSA-N |
| inchikey | KEIJVBROIUITTF-UHFFFAOYSA-N |