2020-02-05 11:02:21 +01:00
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# Molecule : Pyrrole
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# Comment :
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# code :
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2020-03-20 10:32:24 +01:00
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# method : experimental,CBS
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2020-02-10 16:01:33 +01:00
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# geom : CC3,aug-cc-pVTZ
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2020-09-20 17:53:58 +02:00
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# set : QUEST#3,0
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2020-02-05 11:02:21 +01:00
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2020-09-22 10:05:05 +02:00
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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2020-02-05 11:02:21 +01:00
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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) 5.22 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.21 _ _ false
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1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.1 _ _ false
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