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QUESTDB_website/static/data/abs/butadiene_TBE_CBS.dat

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# Molecule : Butadiene
# Comment :
# code :
# method : TBE,CBS
# 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 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 93.3 0.664 false
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.35 94.1 _ false
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 94.1 0.001 false
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.82 94.1 0.049 false
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.54 93.8 0.055 false
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.37 98.4 _ false
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.7 _ false
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 97.9 _ false