Theoretical Photoelectron Spectroscopy of Metal-Metal Quintuple Bonds: Relativity-Driven Reordering of Frontier Orbitals
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A recent reinvestigation of the gas-phase photoelectron spectra of Group 6 metal-metal quadruple-bonded complexes with scalar-relativistic DFT calculations showed that common exchange-correlation functionals reproduce the lowest ionization potentials in a semi... ...