isopropoxydiphenylborane
DOI: 10.14469/hpc/934 Metadata
Created: 2016-07-08 09:27
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 990KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 14MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| 1.zip | 925KB | application/zip | Bruker NMR dataset |
| 1.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 1.zip |
| 1.mnova | 401KB | chemical/x-mnova | MestreNova dataset |
| 1.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 1.mnova |
| chemdraw.cdxml | 10KB | chemical/x-cdxml | Chemdraw representation |
| 11B.jcamp | 79KB | application/octet-stream | JCAMP Datasets |
| 1H.jcamp | 391KB | application/octet-stream | JCAMP Datasets |
| 1.pdf | 105KB | 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. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1021/om00142a020 | Literature reference for 11B NMR data |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C15H17BO/c1-13(2)17-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3 |
| inchikey | XVVNMEJXDISNRU-UHFFFAOYSA-N |