# Molecule : Benzene # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ # geom : # set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3p) 6.54 _ _ false 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.14 _ _ false 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false