MOESM1 of Density functional theory modeling of chromate adsorption onto ferrihydrite nanoparticles

Additional file 1: Table S1. Cr K-edge fitting results for the local structure of chromate adsorbed to ferrihydrite based on the monodentate and bidentate two-complex model. The fitting was evaluated with a reduced χ2 = 7.32 and a goodness of fit (R-factor) of 0.009. Table S2. Frequency correlations with various exchange correlation functionals using the 6-311+G(d,p) basis set. Note values are not listed for the outer-sphere models because calculated frequencies only match with one observed frequency near 955 cm−1