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QUESTDB_website/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat

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# Molecule : Furan
# Comment :
# code : CFOUR
# method : CCSDT,aug-cc-pVDZ
# 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 1 1 A_2 (\pi \rightarrow 3s) 6.00 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.39 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.56 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.74 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.40 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.23 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false