N,N,N',N',N'',N''-hexamethylboranetriamine, D3 symmetry, wB97XD/aug-cc-pvdz chloroform
DOI: 10.14469/hpc/1618 Metadata
Created: 2016-09-16 19:08
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 | 376KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| B(NMe2)3.mnova | 336KB | chemical/x-mnova | MestreNova data file |
| B(NMe2)3.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for B(NMe2)3.mnova |
| B(NMe2)3.mnova | 529KB | chemical/x-mnova | MestreNova dataset |
| B(NMe2)3.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for B(NMe2)3.mnova |
| chemdraw.cdxml | 11KB | chemical/x-cdxml | Chemdraw representation |
| B(NMe2)3.pdf | 117KB | application/pdf | Acrobat spectrum |
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 | 10.1002/0471653683.ch1 | Literature reference for 11B NMR data |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C6H18BN3/c1-8(2)7(9(3)4)10(5)6/h1-6H3 |
| inchikey | SOLWORTYZPSMAK-UHFFFAOYSA-N |
| inchikey | Usage: babel [-i<input-type>] <name> [-o<output-type>] <name> |
| inchikey | SOLWORTYZPSMAK-UHFFFAOYSA-N |