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QUESTDB_website/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat

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# Molecule : Cyclopentadiene
# Comment :
# code : CFOUR
# method : CCSDT,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_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.58 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.07 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.52 _ _ false