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25 lines
2.5 KiB
Plaintext
25 lines
2.5 KiB
Plaintext
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# Molecule : Pyrazine
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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_{3u} (n \rightarrow \pi^\star) 3.83 _ _ false
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1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.36 _ _ false
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1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.79 _ _ false
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1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.50 _ _ false
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1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.26 _ _ false
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1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.60 _ _ false
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1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.28 _ _ false
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1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.43 _ _ false
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1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.16 _ _ false
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1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.15 _ _ false
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1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.28 _ _ false
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1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.19 _ _ false
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1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.81 _ _ false
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1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 4.98 _ _ false
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