# Molecule : Thiophene # Comment : # code : # method : CC3,aug-cc-pVTZ # geom : # DOI : # 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_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.65 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.96 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.25 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.50 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.35 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.77 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.95 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.09 _ _ false