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Estimating the relative alignment between the frontier molecular orbitalsthat dominates the charge transport through single-molecule junctionsrepresents a challenge for theory. This requires approaches beyond the widelyemployed framework provided by the density functional theory, wherein theKohn-Sham "orbitals" are treated as if they were real molecular orbitals, whichis not the case. In this paper, we report results obtained by means of quantumchemical calculations, including the EOM-CCSD (equation-of-motioncoupled-cluster singles and doubles), which is the state-of-the-art of quantumchemistry for medium-size molecules like those considered here. Thesetheoretical results are validated against data on the molecular orbital energyoffset relative to the electrodes' Fermi energy extracted from experiments forjunctions based on 4,4'-bipyridine and 1,4-dicyanobenzene.

Quantifying the relative molecular orbital alignment for molecular junctions with similar chemical linkage to electrodes