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25 lines
2.5 KiB
Plaintext
25 lines
2.5 KiB
Plaintext
# Molecule : Pyridine
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# Comment :
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# code : CFOUR
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# method : CCSDT,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# article : 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) 5.00 _ _ 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 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false
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1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false
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1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.71 _ _ false
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1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.75 _ _ false
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1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.42 _ _ false
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1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false
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1 1 A_1 4 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) 4.31 _ _ 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 1 3 A_2 (n \rightarrow \pi^\star) 5.36 _ _ false
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1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.29 _ _ false
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