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21 lines
1.9 KiB
Plaintext
21 lines
1.9 KiB
Plaintext
# Molecule : Pyrimidine
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# Comment :
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# code :
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# method : experimental
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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) 4.18 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.69 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.18 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.67 _ _ false
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1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.02 _ _ false
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.85 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.42 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.18 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.93 _ _ false
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