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21 lines
1.9 KiB
Plaintext
21 lines
1.9 KiB
Plaintext
# Molecule : Pyrazine
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# Comment :
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# code :
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# method : Th.$^d$,Litt.
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# geom :
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# DOI : 10.1021/acs.jctc.9b01216
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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) 4.19 _ _ 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) 5.19 _ _ false
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1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.81 _ _ false
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1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.46 _ _ 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) 6.99 _ _ false
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1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.06 _ _ false
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1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.31 _ _ false
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1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.08 _ _ false
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