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The accurate determination of the lowest electron attachment ($EA$) andionization ($IP$) energies for molecules embedded in molecular junctions isimportant for correctly estimating, \emph{e.g.}, the magnitude of the currents($I$) or the biases ($V$) where an $I-V$-curve exhibits a significant non-Ohmicbehavior. Benchmark calculations for the lowest electron attachment andionization energies of several typical molecules utilized to fabricatesingle-molecule junctions characterized by n-type conduction (4,4'-bipyridine,1,4-dicyanobenzene, and 4,4'-dicyano-1,1'-biphenyl) and p-type conduction(benzenedithiol, biphenyldithiol, hexanemonothiol, and hexanedithiol] based onthe EOM-CCSD (equation-of-motion coupled-cluster singles and doubles)state-of-the-art method of quantum chemistry are presented. They indicatesignificant differences from the results obtained within current approaches tomolecular transport. The present study emphasizes that, in addition to areliable quantum chemical method, basis sets much better than the ubiquitousdouble-zeta set employed for transport calculations are needed. The latter is aparticularly critical issue for correctly determining $EA$'s, which isimpossible without including sufficient diffuse basis functions. The spatialdistribution of the dominant molecular orbitals (MO's) is another importantissue, on which the present study draws attention, because it sensitivelyaffects the MO-energy shifts $\Phi$ due to image charges formed in electrodes.The present results cannot substantiate the common assumption of a point-likeMO midway between electrodes, which substantially affects the actual$\Phi$-values.

faraday discussions

A quantum chemical study from a molecular perspective: ionization and  electron attachment energies for species often used to fabricate  single-molecule junctions