(2S,4S)-2,4,6-trimethyl-2H-1λ3,3,5,2λ4,4λ4-trioxadiborinine-2,4-diol
DOI: 10.14469/hpc/1262 Metadata
Created: 2016-08-11 09:10
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 | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 744KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | 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/C4H12B2O5/c1-4(10-5(2)7)11-6(3,8)9/h7-9H,1-3H3 |
| inchi | InChI=1S/C4H12B2O5/c1-4-9-5(2,7)11-6(3,8)10-4/h7-8,11H,1-3H3/t5-,6-/m1/s1 |
| inchikey | WZQOKODVJVLRJZ-UHFFFAOYSA-N |
| inchikey | QSPPQMLENRHYCE-PHDIDXHHSA-N |