# Molecule : Triazine # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216 # 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) 4.76 _ _ false 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false 1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.82 _ _ false 1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false 1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false 1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.24 _ _ false 1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.82 _ _ false 1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.97 _ _ false 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false 1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ 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) 5.64 _ _ false 1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false