N-benzyl-1,1-dimesitylboranamine, aug-pcSseg-1 45.1
DOI: 10.14469/hpc/3850 Metadata
Created: 2018-03-07 17:10
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 | 6KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 62MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 6KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3768 | 11B NMR chemical shifts computed at the wB97XD/aug-pcSseg-1/SCRF=solvent method. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C25H30BN/c1-17-12-19(3)24(20(4)13-17)26(27-16-23-10-8-7-9-11-23)25-21(5)14-18(2)15-22(25)6/h7-15,27H,16H2,1-6H3 |
| inchikey | TZDWPEIRWDRQDZ-UHFFFAOYSA-N |