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17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Pyridazine
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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 : 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_1 (n \rightarrow \pi^\star) 3.48 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.66 _ _ false
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 4.86 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.09 _ _ false
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1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 5.80 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.61 _ _ false
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