1-methyl-2-(3,4,5-trifluorophenyl)-1,3,2-diazaborinane, aug-pcSseg-1 31.0
DOI: 10.14469/hpc/3793 Metadata
Created: 2018-03-06 13:00
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 | 644KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 18MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | 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/C10H12BF3N2/c1-16-4-2-3-15-11(16)7-5-8(12)10(14)9(13)6-7/h5-6,15H,2-4H2,1H3 |
| inchikey | LOXCMIOFRRQYNY-UHFFFAOYSA-N |