(benzylamino)bis(3,4,5-trifluorophenyl)-λ4-boraneyl benzoate, b3lyp/aug-cc-pvdz/SCRF=chloroform
DOI: 10.14469/hpc/3700 Metadata
Created: 2018-02-22 20:01
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 | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 65MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 6KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| chemdraw.cdxml | 15KB | 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. |
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 |