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The electronic energy levels of cyclo(Glycine-Phenylalanine),cyclo(Tryptophan-Tyrosine) and cyclo(Tryptophan-Tryptophan) dipeptides areinvestigated with a joint experimental and theoretical approach.Experimentally, valence photoelectron spectra in the gas phase are measuredusing VUV radiation. Theoretically, we first obtain low-energy conformersthrough an automated conformer-rotamer ensemble sampling scheme based ontight-binding simulations. Then, different first principles computationalschemes are considered to simulate the spectra: Hartree-Fock (HF), densityfunctional theory (DFT) within the B3LYP approximation, the quasi--particle GWcorrection, and the quantum-chemistry CCSD method. Theory allows to assign themain features of the spectra. A discussion on the role of electroniccorrelation is provided, by comparing computationally cheaper DFT scheme (andGW) results with the accurate CCSD method.

A systematic study of the valence electronic structure of cyclo(Gly-Phe), cyclo(Trp-Tyr) and cyclo(Trp-Trp) dipeptides in gas phase