# Molecule : Tetrazine # Comment : # code : # method : Th.$^g$,Litt. # geom : # DOI : # 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_{3u} (n \rightarrow \pi^\star) 1.96 _ _ false 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.06 _ _ false 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 4.37 _ _ false 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.51 _ _ false 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.89 _ _ false 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.28 _ _ false 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.16 _ _ false 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 5.48 _ _ false 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 5.99 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.45 _ _ false 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 2.81 _ _ false 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 3.76 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.25 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.29 _ _ false 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.67 _ _ false 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 4.85 _ _ false 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.08 _ _ false 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.09 _ _ false