1-methyl-2-phenyl-1,3,2-diazaborinane, wB97Xd/aug-cc-pvdz/benzene
DOI: 10.14469/hpc/3930 Metadata
Created: 2018-03-20 14:03
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 212KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 12MB | 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/935 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C10H15BN2/c1-13-9-5-8-12-11(13)10-6-3-2-4-7-10/h2-4,6-7,12H,5,8-9H2,1H3 |
| inchikey | LYRSFANJKMRTLW-UHFFFAOYSA-N |