Triethylborane
DOI: 10.14469/hpc/1917 Metadata
Created: 2016-11-19 20:56
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 | 554KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 2KB | chemical/x-cml | 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. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1021/ic3015404 | Literature source for 11B NMR data |
| References | 10.1021/ja5058423 | Literature source for 11B NMR data |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C6H15B/c1-4-7(5-2)6-3/h4-6H2,1-3H3 |
| inchikey | LALRXNPLTWZJIJ-UHFFFAOYSA-N |