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26 lines
2.6 KiB
Plaintext
26 lines
2.6 KiB
Plaintext
# Molecule : Pyridine
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# Comment :
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# code :
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# method : CC3,aug-cc-pVDZ
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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) 5.01 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.21 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false
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1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.71 _ _ false
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1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ false
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1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false
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1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false
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1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false
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1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.08 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false
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1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.30 _ _ false
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