Lattice + DFT n(r) + Bethe-Weizsäcker -
Schrödinger KS Orbitals + V_xc(GGA) -
Nernst + Butler-Volmer + Marcus + DH -
Signature Mass (u) B.E./A (MeV) Spin State E° (V) ΔG (kJ/mol) E_Nernst (V) E_KS (eV) j_BV (A/m²) k_Marcus γ± (DH) Status
Full Computational Proofs