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Density functional theory (DFT) studies of weakly interacting complexes haverecently focused on the importance of van der Waals dispersion forces whereas,the role of exchange has received far less attention. Here, by exploiting thesubtle binding between water and a boron and nitrogen doped benzene derivative(1,2-azaborine) we show how exact exchange can alter the binding conformationwithin a complex. Benchmark values have been calculated for three orientationsof the water monomer on 1,2-azaborine from explicitly correlated quantumchemical methods, and we have also used diffusion quantum Monte Carlo. For ahost of popular DFT exchange-correlation functionals we show that the lack ofexact exchange leads to the wrong lowest energy orientation of water on1,2-azaborine. As such, we suggest that a high proportion of exact exchange andthe associated improvement in the electronic structure could be needed for theaccurate prediction of physisorption sites on doped surfaces and in complexorganic molecules. Meanwhile to predict correct absolute interaction energiesan accurate description of exchange needs to be augmented by dispersioninclusive functionals, and certain non-local van der Waals functionals (optB88-and optB86b-vdW) perform very well for absolute interaction energies. Through acomparison with water on benzene and borazine (B$_3$N$_3$H$_6$) we show thatthese results could have implications for the interaction of water with dopedgraphene surfaces, and suggest a possible way of tuning the interaction energy.

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding