2,2-diphenyl-1,3,2λ4-oxazaborolidine, wB97XD/aug-cc-pvdz/SCRF=chloroform
DOI: 10.14469/hpc/753 Metadata
Created: 2016-07-07 08:00
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 | 2MB | 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' |
| 7.zip | 975KB | application/zip | Bruker Dataset |
| 7.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 7.zip |
| 7.mnova | 400KB | chemical/x-mnova | MestreNova dataset |
| 7.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 7.mnova |
| chemdraw.cdxml | 11KB | chemical/x-cdxml | Chemdraw representation |
| 7.pdf | 109KB | 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/C14H16BNO/c1-3-7-13(8-4-1)15(16-11-12-17-15)14-9-5-2-6-10-14/h1-10H,11-12,16H2 |
| inchikey | QKVRQZFQCGZLDA-UHFFFAOYSA-N |