Molecular geometry of phenylboronic acid

Description

Data presents molecular geometry of the ground singlet state of phenylboronic acid. The geometry was obtained via DFT calculations using Becke–Lee–Yang–Parr density functional (B3LYP) with the balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.

Dataset file

pba.zip

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CC BY

Attribution

Details

Year of publication:: 2020
Verification date:: 2020-12-28
Dataset language:: English
DOI:: DOI ID 10.34808/4xdm-da52 open in new tab
Verified by:: Gdańsk University of Technology

Keywords

References

publication The Role of Electron Transfer in the Fragmentation of Phenyl and Cyclohexyl Boronic Acids

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Authors

Tymon Kilich mgr inż.
Politechnika Gdańska - Biuro Centrum Usług Informatycznych
orcid number 0000-0001-6831-694Xopen in new tab
Creator
Marta Łabuda dr hab. inż.
Politechnika Gdańska - Instytut Fizyki i Informatyki Stosowanej
orcid number 0000-0003-0490-7294open in new tab
Creator

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