(E)-8-(3-methylbuta-1,3-dien-1-yl)tetrahydro-8H-8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole in chloroform wB97XD/aug-cc-pvdz
DOI: 10.14469/hpc/3920 Metadata
Created: 2018-03-16 06:46
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 | 1KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 545KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 13MB | 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/935 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C9H16BNO2/c1-9(2)3-4-10-11(5-7-12-10)6-8-13-10/h3-4,11H,1,5-8H2,2H3/b4-3+ |
inchikey | REJZWWHSIREYOL-ONEGZZNKSA-N |