2-phenyl-1,3-dioxa-3a1-aza-2,3a,14b-triboradibenzo[fg,op]tetracene wB97XD, 30.9, 28.7 in thf calc 30.7, 28.7
DOI: 10.14469/hpc/3826 Metadata
Created: 2018-03-07 09:55
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 | 777KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 46MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/935 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C24H16B3NO2/c1-2-9-17(10-3-1)27-29-25-22-15-6-4-11-18(22)20-13-8-14-21-19-12-5-7-16-23(19)26(30-27)28(25)24(20)21/h1-16H |
| inchikey | BHYIULYYXXWTPY-UHFFFAOYSA-N |