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27 lines
2.8 KiB
Plaintext
27 lines
2.8 KiB
Plaintext
# Molecule : Tetrazine
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# Comment :
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# code :
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# method : Th.$^k$,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) 2.46 _ _ false
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1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.78 _ _ false
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1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.87 _ _ false
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1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false
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1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.28 _ _ false
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1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.39 _ _ false
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1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.16 _ _ false
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1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.80 _ _ false
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1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false
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1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.49 _ _ false
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1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.18 _ _ false
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1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false
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1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.39 _ _ false
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1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.89 _ _ false
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1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 4.96 _ _ false
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1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false
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