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20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Butadiene
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# Comment :
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# code :
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# method : Th.$^b$,Litt.
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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 B_u (\pi \rightarrow \pi^\star) 6.33 _ _ false
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1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.18 _ _ false
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1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.56 _ _ false
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1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.45 _ _ false
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1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.65 _ _ false
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1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.08 _ _ false
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1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.20 _ _ false
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1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.08 _ _ false
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1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.14 _ _ false
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