hydroxydimesitylborane
DOI: 10.14469/hpc/939 Metadata
Created: 2016-07-08 19:08
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 | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 21MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| 5.mnova | 737KB | chemical/x-mnova | MestreNova dataset |
| 5.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 5.mnova |
| 5.zip | 1MB | application/zip | Bruker dataset |
| 5.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 5.zip |
| chemdraw.cdxml | 13KB | chemical/x-cdxml | Chemdraw representation |
| 5.pdf | 168KB | 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 | 10.1002/mrc.3854 | Literature references for 11B NMR data |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C18H23BO/c1-11-7-13(3)17(14(4)8-11)19(20)18-15(5)9-12(2)10-16(18)6/h7-10,20H,1-6H3 |
| inchikey | OTYVTANMHIUXBQ-UHFFFAOYSA-N |