# Molecule : Triazine # Comment : # code : CFOUR # method : CC3,6-31+G(d) # 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 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false