2020-06-26 18:35:38 +02:00
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# Molecule : Thioacetone
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# Comment :
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2020-09-15 15:22:02 +02:00
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# code : Q-CHEM
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2020-06-26 18:35:38 +02:00
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# method : ADC(3),aug-cc-pVTZ
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2020-09-15 10:31:34 +02:00
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# geom : CC3,aug-cc-pVTZ
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2020-09-14 16:31:51 +02:00
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# article : 10.1021/acs.jpclett.9b03652
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2020-06-26 18:35:38 +02:00
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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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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.50 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.65 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.53 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.64 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.26 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false
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