Ionisation and (de-)protonation energies of gas-phase amino acids from an optimally tuned range-separated hybrid functional

We provide a quantitative examination of the ionisation potential, protonation, and de-protonation energies of a set of 22 different amino acids. Specifically, we compare results obtained using the conventional hybrid functionals B3LYP and BHLYP (which use 20% and 50% of Fock exchange, respectively) with those obtained from the recently developed optimally tuned range-separated hybrid (OT-RSH) functional approach, as well as to literature...