isopropoxybis(3,4,5-trifluorophenyl)borane, aug-pcSseg-1 41.3
DOI: 10.14469/hpc/3819 Metadata
Created: 2018-03-07 07:12
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 | 6KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 731KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 32MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3768 | 11B NMR chemical shifts computed at the wB97XD/aug-pcSseg-1/SCRF=solvent method. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C15H11BF6O/c1-7(2)23-16(8-3-10(17)14(21)11(18)4-8)9-5-12(19)15(22)13(20)6-9/h3-7H,1-2H3 |
| inchikey | JIELEJPPQQPYHP-UHFFFAOYSA-N |