# Molecule : Furan # Comment : # code : CFOUR # method : CC3,6-31+G(d) # 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) 6.26 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.50 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.76 _ _ false 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.18 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.69 _ _ false