2-phenyl-1,3,2-diazaborinane
DOI: 10.14469/hpc/824 Metadata
Created: 2016-07-08 06:37
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 | 502KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| 21.zip | 978KB | application/zip | Bruker dataset |
| 21.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 21.zip |
| 21.mnova | 400KB | chemical/x-mnova | MestreNova dataset |
| 21.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 21.mnova |
| chemdraw.cdxml | 9KB | chemical/x-cdxml | Chemdraw representation |
| 21.pdf | 108KB | 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. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C9H13BN2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,11-12H,4,7-8H2 |
| inchi | InChI=1S/C9H19BN2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h9,11-12H,1-8H2 |
| inchikey | QXJODCVNTNIZDA-UHFFFAOYSA-N |
| inchikey | JVWBLLSNBZGZPR-UHFFFAOYSA-N |