(benzylamino)bis(3,4,5-trifluorophenyl)-λ4-boraneyl benzoate, wB97XD/aug-cc-pvdz/SCRF=chloroform
DOI: 10.14469/hpc/1884 Metadata
Created: 2016-11-10 07:14
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 | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 48MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 7KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| 9.mnova | 2MB | chemical/x-mnova | Mesrenova dataset |
| 9.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 9.mnova |
| 9.zip | 2MB | application/zip | Bruker dataset |
| 9.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 9.zip |
| chemdraw.cdxml | 15KB | chemical/x-cdxml | Chemdraw representation |
| 9.pdf | 344KB | 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/C26H18BF6NO2/c28-20-11-18(12-21(29)24(20)32)27(34-15-16-7-3-1-4-8-16,19-13-22(30)25(33)23(31)14-19)36-26(35)17-9-5-2-6-10-17/h1-14H,15,34H2 |
| inchikey | RBJDBTFMGRUYMU-UHFFFAOYSA-N |