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QUESTDB_website/static/data/abs/acrolein_SOS-CC2_aug-cc-pVTZ.dat

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2020-10-05 17:30:21 +02:00
# Molecule : Acrolein
# Comment :
# code :
# method : SOS-CC2,aug-cc-pVTZ
# geom :
# set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.11 _ _ false
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.88 _ _ false
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.37 _ _ true
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.14 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false
1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.25 _ _ true