tris(2,2,2-trifluoroethyl) borate, b3lyp+GD3BJ/aug-cc-pvdz/scrf=chloroform
DOI: 10.14469/hpc/3708 Metadata
Created: 2018-02-23 07:51
Last modified: 2020-06-01 17:52
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 | 517KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| B(OCH2CF3)3.mnova | 1MB | chemical/x-mnova | MestreNova dataset |
| B(OCH2CF3)3.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for B(OCH2CF3)3.mnova |
| chemdraw.cdxml | 9KB | chemical/x-cdxml | Chemdraw representation |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3703 | 11B NMR chemical shifts computed at the B3LYP+GD3BJ/aug-cc-pvDZ/SCRF=solvent method. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1021/acs.joc.8b00859 | An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds |
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 |