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QUESTDB_website/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat

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# Molecule : Thioformaldehyde
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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) 2.23 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.91 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.48 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.72 _ _ false