1 Displacement Parameters from Density-Functional Theory and their Validation in the Experimental Charge Density of Tartaric Acid Damian Mroz, Ruimin Wang, Ulli Englert, and Richard Dronskowski Supporting Information Tables Table S1 ADPs for all atoms in 1 in the harmonic and in the quasiharmonic approximation at 100 K (atom numbering according to Fig. S1). Table S2 ADPs of all atoms in 1 at 100 K, H atoms with ADPs fixed to the values obtained from the SHADE server (atom numbering according to Fig. S3). Table S3 Resolution & completeness statistics (cumulative and Friedel pairs averaged). Table S4 R-Value statistics as a function of resolution (in resolution shells). Table S5 Monopole populations, contraction parameters k and k' and net atomic charges. Table S6 Bond distances in 1 (Å). Table S7 Bond angles in 1 (°). Table S8 Hydrogen bond geometry [Å, deg.] in 1. Table S9 Diagonal components U of the displacement tensors, sorted from smallest (min), medium (med) to largest (max) for theory and experiment, given in 10 –3 Å 2 . Similarity indices (S12) are given in percent. Table S10 Topological properties of (3,-1) critical points for hydrogen bonds in 1. Table S11 Topological properties of (3,-1) critical points for covalent bonds in 1. Electronic Supplementary Material (ESI) for CrystEngComm. This journal is © The Royal Society of Chemistry 2020