# Molecule : Triazine # Comment : # code : # method : CCSDT,6-31+G(d) # geom : # 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 A_1'' (n \rightarrow \pi^\star) 4.84 _ _ false 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.84 _ _ false 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.89 _ _ false 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.80 _ _ false 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.45 _ _ false 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.41 _ _ false 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.86 _ _ false 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.13 _ _ false 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.40 _ _ false 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.59 _ _ false 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.85 _ _ false 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.68 _ _ false 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.84 _ _ false