Figure 4.

(a) Interaction energies of the water hexamer isomers calculated with six polarizable force fields using the MP2 optimized geometries of ref (218) shown in Figure 5. Also shown as a reference are the corresponding values obtained at the CCSD(T)-F12 level in the complete basis set limit.²¹⁷ (b) Comparison between the oxygen–oxygen radial distribution functions of liquid water at ambient conditions derived from X-ray diffraction measurements (black)¹⁰⁸ and calculated from molecular dynamics simulations performed with six polarizable force fields. The AMOEBA2014 and POLI2VS results are from refs (268) and (208), respectively.