# Molecule : Pyrazine # Comment : # code : # method : CCSDT,aug-cc-pVDZ # 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) 4.19 _ _ false 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.05 _ _ false 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.77 _ _ false 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.53 _ _ false 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.93 _ _ false 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.14 _ _ false 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.13 _ _ false 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.37 _ _ false 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.03 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.45 _ _ false 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.31 _ _ false