# Molecule : Pyridine # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3/aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 B_1 (n \rightarrow \pi^\star) 4.96 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.40 _ _ false 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.76 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.81 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.38 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.38 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.46 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.05 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false