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QUESTDB_website/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat

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# Molecule : Cyclopropenethione
# Comment :
# code : CFOUR
# method : CC3(Full),aug-cc-pVQZ
# 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 A_2 (n \rightarrow \pi^\star) 3.42 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.43 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.39 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false
1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.95 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.29 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.32 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.02 _ _ false