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QUESTDB_website/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat

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# Molecule : Acrolein
# Comment :
# code : CFOUR
# method : CC3(Full),aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true
# 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^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false
1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.76 _ _ false
1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false
1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.62 _ _ false