# Molecule : Cyclopropenone # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # 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) 4.23 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.37 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.99 _ _ false 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.05 _ _ false 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false