# Molecule : Pyridazine # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # 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) 3.86 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.80 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false