We performed scans of the potential energy surfaces (PES) of Npe:TCNB and Npe:TCNQ using CAM-B3LYP-D3/6-31+G(d,p) with additional details in Section 2.1.1. Figures and show the minimum geometries identified for each system. To best model the conditions of a high-throughput screening procedure, our tests of the recently developed orbital similarity metric are performed on the lowest-energy isomer for each system. Additional benchmarking to confirm the chosen models is described in Sections 3.2-3.3.