# Molecule : Tetrazine # Comment : # code : # method : CC3(FC),aug-cc-pVQZ # 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) 2.45 _ _ false 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.68 _ _ false 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.19 _ _ false 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.90 _ _ false 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.22 _ _ false 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.52 _ _ false 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.60 _ _ false 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.21 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.11 _ _ false 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.34 _ _ false 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.43 _ _ false