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20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
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# Molecule : Pyrimidine
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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) 4.26 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false
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1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.03 _ _ false
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.10 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.81 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.35 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.24 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false
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