# Molecule : Tetrazine # Comment : # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.38 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.31 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.56 _ _ false 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.18 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.95 _ _ false 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.81 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.31 _ _ false 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.77 _ _ false 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false