# Molecule : Pyrazine # Comment : # code : # method : TBE,CBS # geom : CC3,aug-cc-pVTZ # 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} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 88.6 _ false 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 86.9 0.078 false 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.69 91.1 _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 92.8 0.063 false 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.24 93.8 _ false 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.28 90.8 0.037 false 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.47 91.4 0.128 false 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.97 90.5 0.285 true 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.36 98.5 _ false 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star)4.39 97.6 _ false 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.94 96.1 _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 97.0 _ false 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false