2020-02-13 15:20:35 +01:00
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# Molecule : Thioacetone
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# Comment :
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2020-02-14 11:23:53 +01:00
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# code : Dalton
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2020-02-13 15:20:35 +01:00
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# method : CCSD,aug-cc-pVTZ
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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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2020-02-13 15:20:35 +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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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.67 _ _ false
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2020-03-05 14:53:51 +01:00
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1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.59 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.71 _ _ false
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2020-02-13 15:20:35 +01:00
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.35 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.66 _ _ false
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