1,1,3,3-tetrakis(dimethylamino)-1-(2-phenylacetoxy)diboroxan-1-uide
DOI: 10.14469/hpc/1761 Metadata
Created: 2016-10-11 08:19
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 | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 36MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 7KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| chemdraw.cdxml | 18KB | 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/C16H32B2N4O3/c1-19(2)17(20(3)4)25-18(21(5)6,22(7)8)24-16(23)14-15-12-10-9-11-13-15/h9-13,21H,14H2,1-8H3 |
| inchi | InChI=1S/C16H32B2N4O3/c1-19(2)17(20(3)4)23-16(14-15-12-10-9-11-13-15)24-18(25-17,21(5)6)22(7)8/h9-13,19H,14H2,1-8H3 |
| inchi | InChI=1S/C16H37B2N4O3/c1-19(2)17(20(3)4)25-18(21(5)6,22(7)8)24-16(23)14-15-12-10-9-11-13-15/h15H,9-14H2,1-8H3/q-1 |
| inchi | InChI=1S/C16H32B2N4O3/c1-19(2)17(20(3)4)25-18(21(5)6,22(7)8)24-16(23)14-15-12-10-9-11-13-15/h9-13,21H,14H2,1-8H3 |
| inchikey | DPUCAIGZHJAWKO-UHFFFAOYSA-N |
| inchikey | CUYIMVJCERXFAK-UHFFFAOYSA-N |
| inchikey | IZXRBWXNZAPAQX-UHFFFAOYSA-N |
| inchikey | DPUCAIGZHJAWKO-UHFFFAOYSA-N |
| inchikey | Try -H option for more information. |