4,9-dimethoxy-1H,3H-naphtho[1,8-cd][1,2,6]oxadiborinine-1,3-diol, aug-pcSseg-1
DOI: 10.14469/hpc/3865 Metadata
Created: 2018-03-08 20:50
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 | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 600KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 24MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | 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/C12H12B2O5/c1-17-8-5-3-7-4-6-9(18-2)12-10(7)11(8)13(15)19-14(12)16/h3-6,15-16H,1-2H3 |
| inchikey | WTBCXFZGMILCIF-UHFFFAOYSA-N |