In this work, the total cost of CSP for all 28 molecules was approximately 31.7 kilo CPU hours (corresponding to just under a week on 200 CPUs), whereas the cost of computing the charge transfer integrals for the 8786 molecular dimers needed for electron mobility calculations using DFT was approximately 43.9 kilo CPU hours. The computational cost associated with structure and property predictions is similar and the high cost in running DFT calculations for property prediction is immediately apparent. Ongoing efforts to accelerate these types of property calculations, using methods such as machine-learning of structure-property relationships, are required to further advance the field.