2020-02-05 11:02:21 +01:00
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# Molecule : Pyrrole
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# Comment :
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2020-02-10 16:01:33 +01:00
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# code : MOLPRO
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2020-02-05 11:02:21 +01:00
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# method : NEVPT2,aug-cc-pVTZ
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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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2020-02-07 10:08:36 +01:00
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# DOI : 10.1021/acs.jctc.9b01216
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2020-02-05 11:02:21 +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) 5.51 _ _ false
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1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.32 _ _ false
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1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.44 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.48 _ _ false
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1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false
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1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.62 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.74 _ _ false
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1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.49 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false
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1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.28 _ _ false
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