tris(2,2,2-trifluoroethyl) borate, anti, anti, anti wB97XD/aug-cc-pvDZ/SCRF=chloroform
DOI: 10.14469/hpc/1617 Metadata
Created: 2016-09-16 12:58
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 | 530KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 11MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| B(OCH2CF3)3.mnova | 241KB | chemical/x-mnova | MestreNova data file |
| B(OCH2CF3)3.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for B(OCH2CF3)3.mnova |
| chemdraw.cdxml | 9KB | chemical/x-cdxml | Chemdraw representation |
| B(OCH2CF3)3.pdf | 65KB | 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/C6H6BF9O3/c8-4(9,10)1-17-7(18-2-5(11,12)13)19-3-6(14,15)16/h1-3H2 |
| inchikey | DIEXQJFSUBBIRP-UHFFFAOYSA-N |
| inchikey | Usage: babel [-i<input-type>] <name> [-o<output-type>] <name> |