hydroxybis(3,4,5-trifluorophenyl)borane
DOI: 10.14469/hpc/943 Metadata
Created: 2016-07-09 06:20
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 | 528KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 12MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| 4.zip | 6MB | application/zip | Bruker dataset |
| 4.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 4.zip |
| 4.mnova | 2MB | chemical/x-mnova | MestreNova dataset |
| 4.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 4.mnova |
| chemdraw.cdxml | 8KB | chemical/x-cdxml | Chemdraw representation |
| 11B.jdx | 79KB | chemical/x-jcamp-dx | JCAMP Datasets for O-iPr derivative |
| 1H.jdx | 391KB | chemical/x-jcamp-dx | JCAMP Datasets for O-iPr derivative |
| 11B.jdx | 82KB | chemical/x-jcamp-dx | JCAMP Dataset |
| 1H.jdx | 455KB | chemical/x-jcamp-dx | JCAMP Dataset |
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/C12H5BF6O/c14-7-1-5(2-8(15)11(7)18)13(20)6-3-9(16)12(19)10(17)4-6/h1-4,20H |
| inchikey | RTAHEAZFGGWUNI-UHFFFAOYSA-N |