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22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Cyclopropenone
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# Comment :
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# code :
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# method : Th.$^a$,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_1 (n \rightarrow \pi^\star) 4.25 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.90 _ _ false
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1 1 A_1 1 1 B_2 _ 5.96 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.24 _ _ false
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1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.28 _ _ false
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.80 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.05 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.81 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.56 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.98 _ _ false
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