We have summarized the adiabatic electron affinity, equilibrium structures, and harmonic frequencies computed at the SFX2C-1e-CCSD(T)/aug-cc-pVTZ level of theory in Table and have utilized these parameters in the FC simulations presented in Excitation of a 3 g σ + , 1 u π or 2 u σ electron into an anti-bonding (3 ) (2 ) (1 ) (2 )