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18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
# Molecule : Triazine
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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 : 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 A_1'' (n \rightarrow \pi^\star) 4.58 _ _ false
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1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.74 _ _ false
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1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.69 _ _ false
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1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.35 _ _ false
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1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.21 _ _ false
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1 1 A_1 1 1 E' (n \rightarrow 3s) 7.38 _ _ false
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1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.82 _ _ false
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