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Add acrolein
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static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat
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static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : CC3(FC),6-31+G(d)
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false
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1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.83 _ _ false
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1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.94 _ _ false
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1 1 A_1 1 1 A' (n \rightarrow 3s) 7.22 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.55 _ _ false
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1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false
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1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.25 _ _ false
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1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.81 _ _ false
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static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat
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static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : CC3(FC),aug-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.77 _ _ false
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1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.67 _ _ false
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1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false
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1 1 A_1 1 1 A' (n \rightarrow 3s) 6.99 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false
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1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false
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1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.22 _ _ false
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1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.60 _ _ false
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static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat
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static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : CC3(FC),aug-cc-pVQZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.75 _ _ false
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1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false
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1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.77 _ _ false
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1 1 A_1 1 1 A' (n \rightarrow 3s) 7.11 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false
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1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false
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1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.20 _ _ false
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1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.63 _ _ false
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static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat
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static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : CC3(FC),aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.74 _ _ false
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1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false
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1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false
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1 1 A_1 1 1 A' (n \rightarrow 3s) 7.07 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false
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1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false
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1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false
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1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.61 _ _ false
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static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat
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static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : CC3(Full),aug-cc-pVQZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.74 _ _ false
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1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false
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1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.76 _ _ false
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1 1 A_1 1 1 A' (n \rightarrow 3s) 7.11 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false
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1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false
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1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false
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1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.62 _ _ false
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