2020-02-09 14:04:10 +01:00
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# Molecule : Thioacetone
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# Comment :
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# code :
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2020-02-10 13:11:19 +01:00
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# method : TBE,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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2020-02-10 16:04:09 +01:00
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# DOI : 10.1021/acs.jctc.9b01216
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2020-02-09 14:04:10 +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) 2.54 88.9 _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.61 91.3 0.052 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) 5.86 90.6 0.242 false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.52 92.4 0.028 false
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1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.64 91.6 0.023 false
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2020-02-09 14:04:10 +01:00
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.34 97.4 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 98.7 _ false
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