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QUESTDB_website/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat

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# Molecule : Cyclopentadienone
# Comment :
# code :
# method : ADC(3),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : QUEST5-1
# 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 (\mathrm{V};n \rightarrow \pi^\star) 3.01 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.28 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.37 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{V};double) 4.59 _ _ true
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.97 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.67 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.30 _ _ true