Fig. 2.

Partition (dark blue) and distribution coefficients (green) calculated using EC-RISM with the SAMPL6- (A–D 1-par, 2-par, 2-par-I, 3-par) and SAMPL5-type [E and F 2-par(5), 3-par(5)] models for water and cyclohexane compared with the experimental results (excluding SAMPL5_083, for which MP2 energies could not be obtained). Compounds of batches 0, 1, and 2 are shown as triangles, squares, and pentagons, respectively. Dashed lines indicate descriptive linear regression results