# Molecule : Furan # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 # 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_2 (\pi \rightarrow 3s) 6.00 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.55 _ _ false 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.25 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false