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By means of full-potential all-electron density-functional theory andmany-body perturbation theory, we compute the band alignment at a prototypicalhybrid inorganic/organic interface. The electronic properties of a model systembuilt of poly(\emph{para}-phenylene) and \emph{rs}-ZnO are studied in twodifferent geometries, employing several approaches of increasingsophistication. To this extent, we explore models for predicting the levelalignment, which are based on the knowledge of the electronic structure of theindividual constituents and are commonly used for semiconductor interfaces. Fortheir evaluation in the context of hybrid materials, we perform an\textit{ab-initio} study of the entire system, including a quasiparticledescription of the electronic structure within the $G_0W_0$ approximation.Based on this, we quantify the impact of structure, charge redistribution,orbital hybridization, and molecular polarization on the band offsets and thealignment type. We highlight not only known limitations of predicting the levelalignment at a hybrid inorganic/organic interface by simple models, but alsodemonstrate how structural details of the interface components impact theresults.

Energy-level alignment at organic/inorganic interfaces from first principles: Example of poly(\emph{para}-phenylene) / rock-salt ZnO(100)