7-methyl-2-phenyl-1,2-dihydro-[1,3,2]diazaborolo[1,5-a]pyridine, in benzene B3LYP+GD3BJ
DOI: 10.14469/hpc/3739 Metadata
Created: 2018-02-27 15:43
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 | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 346KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 15MB | 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/3703 | 11B NMR chemical shifts computed at the B3LYP+GD3BJ/aug-cc-pvDZ/SCRF=solvent method. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C13H13BN2/c1-11-6-5-9-13-10-15(14-16(11)13)12-7-3-2-4-8-12/h2-10,14H,1H3 |
| inchikey | NWRBEOYSWAYTPH-UHFFFAOYSA-N |