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22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Pyrazine
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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_{3u} (n \rightarrow \pi^\star) 4.12 _ _ false
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1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
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1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.75 _ _ false
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1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.85 _ _ false
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1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.83 _ _ false
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1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false
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1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.89 _ _ false
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1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.31 _ _ false
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1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.45 _ _ false
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1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.50 _ _ false
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1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.96 _ _ false
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