XDM dispersion coefficients were calculated for a set of 88 molecules. Gas-phase structures from the Virtual Chemistry database were taken as the initial geometries. These structures were energy minimized with the PBE0 functional and the def2-SVP basis set 33 using ORCA 3.0. 34 Further geometry optimization was then performed with PBE0/aug-cc-pVTZ using Gaussian 09. Single-point energy calculations with PBE0/aug-cc-pVTZ were carried out to generate the wavefunction files needed to determine the XDM dispersion coefficients. This method has been shown to be reliable for predicting the molecular electrostatic properties of small molecules. The XDM dispersion coefficients were calculated from the PBE0/augcc-pVTZ wavefunction files using the postg program. A Python script that automates the parsing of dispersion coefficients from the output of postg is available through GitHub. Force field parameters for molecules in the Virtual Chemistry test set were extracted from the published itp files. The equations for conversion of these parameters to a C 6 coefficient in atomic units are given in the appendix. Sample input files are included in Supporting Information.