We use the following Abelian point groups in our calculations: C s for NH 3 , C 2v for H 2 O, HF, and pNA, and D 2h for Ne and benzene. We use Q-Chem symmetry notation (details can be found in Refs. 83, 45, and 35) instead of Mulliken symmetry notation. The geometries of HF and H 2 O were optimized at the DFT/B3LYP 85,86 level of theory with the t-augcc-pVTZ basis set. For NH 3 , the CCSD/aug-cc-pVTZ optimized geometry was used. The geometries of benzene and pNA were taken from previous studies. 12, All basis sets and ge-ometries used in this study are provided in the Supporting Information (SI).