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QUESTDB_website/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat

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# Molecule : Thiophene
# Comment :
# code : CFOUR
# method : CC3,aug-cc-pVTZ
# 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_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.65 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.96 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.25 _ _ false
1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.50 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false