bis(dimethylamino)bis(2-phenylacetoxy)borate
DOI: 10.14469/hpc/1699 Metadata
Created: 2016-09-27 14:18
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 | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 36MB | 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 | 16KB | 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/C20H26BN2O4/c1-22(2)21(23(3)4,26-19(24)15-17-11-7-5-8-12-17)27-20(25)16-18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3/q-1 |
| inchi | InChI=1S/C20H27BN2O4/c1-22(2)21(23(3)4,26-19(24)15-17-11-7-5-8-12-17)27-20(25)16-18-13-9-6-10-14-18/h5-14,22H,15-16H2,1-4H3 |
| inchikey | XDVWBHTVLAVDFV-UHFFFAOYSA-N |
| inchikey | Usage: babel [-i<input-type>] <name> [-o<output-type>] <name> |
| inchikey | VWWOIHREYYVFFP-UHFFFAOYSA-N |
| inchikey | Usage: babel [-i<input-type>] <name> [-o<output-type>] <name> |