# Molecule : Triazine # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.73 _ _ false 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false 1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.35 _ _ false 1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.79 _ _ false 1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.33 _ _ false 1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false 1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false 1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false 1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.63 _ _ false