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21 lines
2.0 KiB
Plaintext
21 lines
2.0 KiB
Plaintext
# Molecule : Pyrrole
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# Comment :
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# code : CFOUR
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# method : CC3,aug-cc-pVQZ
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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 A_2 (\pi \rightarrow 3s) 5.27 _ _ false
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1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.01 _ _ false
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1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.03 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.22 _ _ false
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1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false
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1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.74 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false
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1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.24 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.47 _ _ false
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1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.95 _ _ false
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