7-methyl-2-phenyl-2,3-dihydro-1H-1λ4,8λ4-[1,3,2]diazaborolo[1,5-a]pyridine in benzene, wB97XD/aug-cc-pvdz
DOI: 10.14469/hpc/3733 Metadata
Created: 2018-02-26 10:53
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 | 488KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 17MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| chemdraw.cdxml | 11KB | chemical/x-cdxml | Chemdraw representation |
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/C13H15BN2/c1-11-6-5-9-13-10-15(14-16(11)13)12-7-3-2-4-8-12/h2-9H,10,14H2,1H3 |
| inchikey | KKPAOPYICQFPBH-UHFFFAOYSA-N |