1-methyl-2-(3,4,5-trifluorophenyl)-1,3,2-diazaborinane
DOI: 10.14469/hpc/755 Metadata
Created: 2016-07-07 08:41
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 | 210KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 11MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| 19.mnova | 2MB | chemical/x-mnova | MestreNova dataset |
| 19.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 19.mnova |
| 19.zip | 6MB | application/zip | Bruker dataset |
| 19.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 19.zip |
| chemdraw.cdxml | 9KB | chemical/x-cdxml | Chemdraw representation |
| 19.pdf | 282KB | 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/C10H12BF3N2/c1-16-4-2-3-15-11(16)7-5-8(12)10(14)9(13)6-7/h5-6,15H,2-4H2,1H3 |
| inchikey | LOXCMIOFRRQYNY-UHFFFAOYSA-N |