# Molecule : Pyrimidine # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # 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 1 1 B_1 (n \rightarrow \pi^\star) 4.48 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.89 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.98 _ _ false 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.12 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.00 _ _ false