# Molecule : Benzene # Comment : # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 # 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} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false