2020-02-11 18:10:36 +01:00
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# Molecule : Pyrrole
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# Comment :
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2020-02-14 11:23:53 +01:00
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# code : CFOUR
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2020-02-11 18:10:36 +01:00
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# method : CC3(FC),6-31+G(d)
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2020-03-05 14:53:51 +01:00
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# geom : CC3,aug-CC-pVTZ
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2020-02-14 11:23:53 +01:00
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# DOI : 10.1021/acs.jctc.9b01216,true
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2020-02-11 18:10:36 +01:00
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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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2020-03-27 14:35:01 +01:00
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1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.25 _ _ false
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1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.99 _ _ false
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1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false
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1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false
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1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false
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1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false
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1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.91 _ _ false
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