1-methyl-2-(2-nitrophenyl)-1,3,2-diazaborinane, B3LYP+GD3BJ
DOI: 10.14469/hpc/3872 Metadata
Created: 2018-03-10 18:20
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 | 788KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 16MB | 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/C10H14BN3O2/c1-13-8-4-7-12-11(13)9-5-2-3-6-10(9)14(15)16/h2-3,5-6,12H,4,7-8H2,1H3 |
| inchikey | VYCOHKFZVJXJDC-UHFFFAOYSA-N |