1-methyl-2-phenyl-1,3,2-diazaborinane
DOI: 10.14469/hpc/754 Metadata
Created: 2016-07-07 08:18
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 | 207KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 9MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| 18.mnova | 400KB | chemical/x-mnova | MestreNova dataset |
| 18.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 18.mnova |
| 18.zip | 909KB | application/zip | Bruker dataset |
| 18.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 18.zip |
| chemdraw.cdxml | 9KB | chemical/x-cdxml | Chemdraw representation |
| 18.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. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C10H15BN2/c1-13-9-5-8-12-11(13)10-6-3-2-4-7-10/h2-4,6-7,12H,5,8-9H2,1H3 |
| inchikey | LYRSFANJKMRTLW-UHFFFAOYSA-N |