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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Dataset file
pba.zip
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5fcee14eb62a0860595d3ff04ea9fc3d-1,
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File details
- License:
-
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CC BYAttribution
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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