“…Comparison between experiments and theory is not only mandatory for proposing a basic interpretation, but is also at the heart of several of the most outstanding outcomes in the field. 72,74,103,113,133,134,141,144,150,152,153,[157][158][159][160]162,163,181,203,218,219,241,284,301,314,334,387,391,423,517 Nowadays, quantum chemistry suites are often sophisticated black boxes: even if an in-depth rationalization of the underlying phenomena is not easy to extract from calculations, they provide experimentalists with a reliable and relevant prediction of some of the experimental observables in the ground electronic state, like vibrational modes. The situation is more contrasted as far as the electronic structure and dynamical properties of the excited states of aromatic residues are concerned.…”