# Molecule : Tetrazine # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 # 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) 2.50 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.80 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.05 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.07 _ _ false 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.62 _ _ false 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.33 _ _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false