# Molecule : Cyclopentadiene # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # 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 B_2 (\pi \rightarrow \pi^\star) 5.53 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.79 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.42 _ _ false 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.75 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.38 _ _ false