2,2'-bibenzo[d][1,3,2]dioxaborole
DOI: 10.14469/hpc/3068 Metadata
Created: 2017-09-14 13:33
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 | 536KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 15MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| chemdraw.cdxml | 9KB | chemical/x-cdxml | Chemdraw representation |
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/C12H8B2O4/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-8H |
| inchikey | WYBQOWXCLDXZNR-UHFFFAOYSA-N |