AsF5D3h (-6m2)F5 + AsHartree-Fock method / def2-svp basis (PySCF)HOMO–LUMO gap 20.89 eV
Energy window (eV): –
Ctrl/⌘ + scroll (or pinch) to zoom, drag to pan
Level details
hover or click a level
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). 68 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).