C6H6D6h (6/mmm)H6 + C6Hartree-Fock method / def2-svp basis (PySCF)HOMO–LUMO gap 12.82 eV
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Quantitative MO diagram from three SCF calculations in one AO space (fragments with ghost basis on the removed atoms, counterpoise-consistent; molecule MOs projected exactly onto the fragment MOs, weighted by each fragment level's real-atom Mulliken population). 69 fragment level(s) dominated by the ghost basis (BSSE artifacts, real-atom population < 35%) are not drawn. PySCF: Q. Sun et al., WIREs Comput. Mol. Sci. 8, e1340 (2018). Generated by CrystOD (crystod-mol --diagram --pyscf).