2-phenyl-1,3,2-dioxaborolane-4,5-dione
DOI: 10.14469/hpc/3868 Metadata
Created: 2018-03-09 07:50
Last modified: 2020-04-03 14:36
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 | 291KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 9MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 2KB | 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. |
Associated DOIs
Current dataset ... | DOI | Description |
---|---|---|
References | 10.14469/hpc/3687 | NMR spectra for 2-phenyl-1,3,2-dioxaborolane-4,5-dione |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C8H5BO4/c10-7-8(11)13-9(12-7)6-4-2-1-3-5-6/h1-5H |
inchikey | UCSQKBHCWLKWCB-UHFFFAOYSA-N |