A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries

► We present benchmark calculations of energies of complexation and barriers for proton transfer to water. ► Benchmark calculations are used to test methods suitable for application to large and complex systems. ► Methods tested include hybrid meta-GGAs, M06-L, PW6B95, SOGGA11, MP2, SCC-DFTB, PMO, and NDDO.