2020-03-05 14:53:51 +01:00
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# Molecule : Thioacetone
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# Comment :
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# code :
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# method : NEVPT2,aug-cc-pVTZ
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2020-03-07 10:59:43 +01:00
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# geom : CC3,aug-CC-pVTZ
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2020-09-04 14:19:53 +02:00
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# DOI : 10.1021/acs.jctc.9b01216
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2020-03-05 14:53:51 +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 (n \rightarrow \pi^\star) 2.55 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.72 _ _ false
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1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.24 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.62 _ _ false
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1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.52 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.32 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.48 _ _ false
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