tris(2,2,2-trifluoroethyl) (benzylamino)borate
DOI: 10.14469/hpc/1623 Metadata
Created: 2016-09-18 17:54
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 | 28MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| chemdraw.cdxml | 13KB | chemical/x-cdxml | Chemdraw representation |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3710 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. Not included |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C13H15BF9NO3/c15-11(16,17)7-25-14(26-8-12(18,19)20,27-9-13(21,22)23)24-6-10-4-2-1-3-5-10/h1-5H,6-9,24H2 |
| inchi | InChI=1S/C13H21BF9NO3/c15-11(16,17)7-25-14(26-8-12(18,19)20,27-9-13(21,22)23)24-6-10-4-2-1-3-5-10/h10H,1-9,24H2 |
| inchikey | ZNUDBIZLHRKCLL-UHFFFAOYSA-N |
| inchikey | GTUOPBGBVGWNEB-UHFFFAOYSA-N |