# Molecule : Pyridazine # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) # 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) 3.95 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.26 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.27 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ 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) 4.93 _ _ false