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QUESTDB_website/static/data/abs/butadiene_CC3_6-31+G(d).dat

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# Molecule : Butadiene
# 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_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false
1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false
1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false
1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false
1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false
1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false