tris(2,2,2-trifluoroethyl) (butylamino)borate
DOI: 10.14469/hpc/1008 Metadata
Created: 2016-07-16 06:31
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 | 24MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | 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/C10H17BF9NO3/c1-2-3-4-21-11(22-5-8(12,13)14,23-6-9(15,16)17)24-7-10(18,19)20/h2-7,21H2,1H3 |
| inchi | InChI=1S/C6H6BF9O3.C4H11N/c8-4(9,10)1-17-7(18-2-5(11,12)13)19-3-6(14,15)16;1-2-3-4-5/h1-3H2;2-5H2,1H3 |
| inchi | InChI=1S/C10H17BF9NO3/c1-2-3-4-21-11(22-5-8(12,13)14,23-6-9(15,16)17)24-7-10(18,19)20/h2-7,21H2,1H3 |
| inchikey | OCTWZSAIWJLBGZ-UHFFFAOYSA-N |
| inchikey | PUBYEJFGYWTQEH-UHFFFAOYSA-N |
| inchikey | OCTWZSAIWJLBGZ-UHFFFAOYSA-N |