NH3C3v (3m)8 valence electronsHOMO–LUMO gap 16.53 eVextended Hückel / STO overlaps
Energy window (eV): –
Ctrl/⌘ + scroll (or pinch) to zoom, drag to pan
Level details
hover or click a level
Semi-quantitative diagram from symmetry + overlap only (symmetry-adapted extended Hückel, Wolfsberg–Helmholz K = 1.75, single-ζ STOs, exact two-center overlap integrals). MO line colors: bonding / nonbonding / antibonding, from the ligand–central-atom overlap population 2 Re cL†S cR of each state (COOP-style; semicore orthogonality tails excluded; value in the level's tooltip). Generated by CrystOD (crystod-mol --diagram). If you use CrystOD in your research, please cite: H. Koiso and Y. Mochizuki et al., Phys. Rev. B 110, 064104 (2024).