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.

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pba.zip

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Attribution

Details

Year of publication:

2020

Verification date:

2020-12-28

Dataset language:

English

Fields of science:

physical sciences (Natural sciences)
chemical sciences (Natural sciences)

DOI:

10.34808/4xdm-da52

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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