Radical diatomic; odd electron makes it paramagnetic. Key signaling molecule in biology. Teaching note: figures illustrate qualitative electronic structure; quantitative benchmarking should use larger bases, dispersion, and experimental structures.
Electron density: spin-paired GPAW (PBE) on an isolated gas-phase geometry; molecular orbitals: restricted mean-field RHF with sto-3g in PySCF unless noted.
Open the interactive 3D viewer · Edit in the Molecule Builder · Plans