# Molecule : Benzene # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false