N,N,N',N',N'',N''-hexamethylboranetriamine 2-phenylacetate
DOI: 10.14469/hpc/1660 Metadata
Created: 2016-09-21 16:22
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 | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 93KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 22MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 0 | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| chemdraw.cdxml | 15KB | chemical/x-cdxml | Chemdraw representation |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3710 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. Not included |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C8H7O2.C6H18BN3/c9-8(10)6-7-4-2-1-3-5-7;1-8(2)7(9(3)4)10(5)6/h1-5H,6H2;1-6H3 |
| inchi | InChI=1S/C6H18BN3/c1-8(2)7(9(3)4)10(5)6/h1-6H3 |
| inchikey | ZAUZCAJASGPCAW-UHFFFAOYSA-N |
| inchikey | SOLWORTYZPSMAK-UHFFFAOYSA-N |