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Dr. Sebastian Höfener, Prof. Dr. Reinhart Ahlrichs, Dr. Stefan Knecht and Prof. Dr. Lucas Visscher Relativistic and Non-Relativistic Electronic Molecular-Structure Calculations for Dimers of 4p-, 5p-, and 6p-Block Elements ChemPhysChem 13

Article first published online: 25 SEP 2012 | DOI: 10.1002/cphc.201200552

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Results of non-relativistic and two-component relativistic single-reference CCSD(T) treatments for the 4p-block dimers Ga2 to Br2, and the 5p-block dimers In2 to I2, and their atoms are reported. Extended basis sets up to pentuple zeta are employed and energies extrapolated to the complete basis-set limit. For the 6p-block cases Tl2 to At2 relativistic treatments are presented (see picture).

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