(1S,5S)-1,3,5,7-tetramethyl-2λ3,4,6λ3,8,9-pentaoxa-1λ4,5λ4-diborabicyclo[3.3.1]nona-2,6-diene
DOI: 10.14469/hpc/1263 Metadata
Created: 2016-08-11 09:11
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| chemdraw.cdxml | 10KB | chemical/x-cdxml | Chemdraw representation |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3710 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. Not included |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C6H12B2O5/c1-5-9-7(3)11-6(2)12-8(4,10-5)13-7/h1-4H3 |
| inchikey | KKRTZIRNYULELW-UHFFFAOYSA-N |